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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh1-fd142622/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-fd142622/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUUCCAGGUGUCAGCAUUCUCCCUUUUCGCGCGCAACCUCACACUUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((((........................................)))))))......_ nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 25, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 78 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -339.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329823 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -461.140718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.140718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.140718 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -193.761 Base-Backbone interact. energy: -0.173 local terms energy: -265.660651 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -445.743017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.743017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.743017 (E_RNA) where: Base-Base interactions energy: -206.302 where: short stacking energy: -196.671 Base-Backbone interact. energy: 0.071 local terms energy: -239.511920 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -407.795989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.795989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.795989 (E_RNA) where: Base-Base interactions energy: -167.902 where: short stacking energy: -156.191 Base-Backbone interact. energy: 3.876 local terms energy: -243.769426 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -397.758524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.758524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.758524 (E_RNA) where: Base-Base interactions energy: -158.045 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.632 local terms energy: -239.080622 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -402.838598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.838598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.838598 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.495 local terms energy: -213.506006 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -338.701514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.701514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.701514 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -330.467878 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.315 tors. eta vs tors. theta energy: -37.927 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -338.738756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.738756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.738756 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -330.505120 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -37.927 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: 2 Temperature: 1.250000 Total energy: -338.738756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.738756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.738756 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.000 local terms energy: -330.505120 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -37.927 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -339.115677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.115677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.115677 (E_RNA) where: Base-Base interactions energy: -34.019 where: short stacking energy: -34.019 Base-Backbone interact. energy: -0.000 local terms energy: -305.096957 where: bonds (distance) C4'-P energy: -70.803 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -67.248 tors. eta vs tors. theta energy: -38.155 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -337.414138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.414138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.414138 (E_RNA) where: Base-Base interactions energy: -9.331 where: short stacking energy: -9.331 Base-Backbone interact. energy: -0.000 local terms energy: -328.083472 where: bonds (distance) C4'-P energy: -82.113 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -70.878 tors. eta vs tors. theta energy: -37.700 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: 3 Temperature: 0.900000 Total energy: -489.157492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.157492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.157492 (E_RNA) where: Base-Base interactions energy: -227.008 where: short stacking energy: -194.014 Base-Backbone interact. energy: -1.339 local terms energy: -260.810468 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -500.207729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.207729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.207729 (E_RNA) where: Base-Base interactions energy: -268.992 where: short stacking energy: -203.847 Base-Backbone interact. energy: -0.404 local terms energy: -230.811546 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -556.317781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.317781 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -199.764 Base-Backbone interact. energy: 0.707 local terms energy: -238.413937 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -392.806548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.806548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.806548 (E_RNA) where: Base-Base interactions energy: -171.344 where: short stacking energy: -138.614 Base-Backbone interact. energy: -1.307 local terms energy: -220.155259 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -446.324113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.324113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.324113 (E_RNA) where: Base-Base interactions energy: -248.853 where: short stacking energy: -156.815 Base-Backbone interact. energy: -1.679 local terms energy: -195.791662 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -355.738107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738107 (E_RNA) where: Base-Base interactions energy: -179.215 where: short stacking energy: -123.663 Base-Backbone interact. energy: 1.022 local terms energy: -177.545504 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -322.371462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.371462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.371462 (E_RNA) where: Base-Base interactions energy: -166.550 where: short stacking energy: -99.319 Base-Backbone interact. energy: 1.173 local terms energy: -156.994572 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -9.753 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: 3 Temperature: 1.250000 Total energy: -305.924392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.924392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.924392 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.781 local terms energy: -171.787076 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -12.340 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: 3 Temperature: 1.300000 Total energy: -248.673019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.673019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.673019 (E_RNA) where: Base-Base interactions energy: -92.653 where: short stacking energy: -73.846 Base-Backbone interact. energy: 1.831 local terms energy: -157.850884 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -3.633 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -283.624029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.624029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.624029 (E_RNA) where: Base-Base interactions energy: -149.878 where: short stacking energy: -80.518 Base-Backbone interact. energy: -1.451 local terms energy: -132.294674 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: 2.761 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -545.669877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669877 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -220.045 Base-Backbone interact. energy: -0.109 local terms energy: -252.108769 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -57.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -491.320780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.320780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.320780 (E_RNA) where: Base-Base interactions energy: -261.018 where: short stacking energy: -185.721 Base-Backbone interact. energy: -0.219 local terms energy: -230.083392 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -572.453992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.453992 (E_RNA) where: Base-Base interactions energy: -337.807 where: short stacking energy: -182.522 Base-Backbone interact. energy: -0.975 local terms energy: -233.672264 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -392.184994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.184994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.184994 (E_RNA) where: Base-Base interactions energy: -167.058 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.387 local terms energy: -224.740775 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -409.195291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.195291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.195291 (E_RNA) where: Base-Base interactions energy: -214.276 where: short stacking energy: -128.387 Base-Backbone interact. energy: -2.211 local terms energy: -192.708120 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -463.745563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.745563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.745563 (E_RNA) where: Base-Base interactions energy: -273.888 where: short stacking energy: -138.381 Base-Backbone interact. energy: -0.982 local terms energy: -188.875407 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -364.376765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.376765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.376765 (E_RNA) where: Base-Base interactions energy: -174.473 where: short stacking energy: -120.821 Base-Backbone interact. energy: -2.460 local terms energy: -187.443559 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -296.315177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.315177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.315177 (E_RNA) where: Base-Base interactions energy: -124.931 where: short stacking energy: -86.581 Base-Backbone interact. energy: -1.348 local terms energy: -170.036494 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -331.519216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.519216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.519216 (E_RNA) where: Base-Base interactions energy: -144.620 where: short stacking energy: -86.187 Base-Backbone interact. energy: 1.221 local terms energy: -152.120336 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: -36.000 (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: 4 Temperature: 1.350000 Total energy: -257.479336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.479336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.479336 (E_RNA) where: Base-Base interactions energy: -117.049 where: short stacking energy: -88.166 Base-Backbone interact. energy: -0.697 local terms energy: -139.733467 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -560.972369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972369 (E_RNA) where: Base-Base interactions energy: -301.806 where: short stacking energy: -181.224 Base-Backbone interact. energy: -2.570 local terms energy: -256.596699 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -582.175136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175136 (E_RNA) where: Base-Base interactions energy: -331.092 where: short stacking energy: -195.246 Base-Backbone interact. energy: -1.344 local terms energy: -249.739634 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -538.820785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.820785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.820785 (E_RNA) where: Base-Base interactions energy: -310.814 where: short stacking energy: -189.037 Base-Backbone interact. energy: 1.463 local terms energy: -229.469821 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -491.329225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.329225 (E_RNA) where: Base-Base interactions energy: -277.488 where: short stacking energy: -157.624 Base-Backbone interact. energy: 2.553 local terms energy: -216.394537 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -418.889710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.889710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.889710 (E_RNA) where: Base-Base interactions energy: -218.164 where: short stacking energy: -117.314 Base-Backbone interact. energy: -1.111 local terms energy: -199.614512 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -471.676730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.676730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.676730 (E_RNA) where: Base-Base interactions energy: -260.474 where: short stacking energy: -134.660 Base-Backbone interact. energy: -1.515 local terms energy: -209.688309 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.678035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.678035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.678035 (E_RNA) where: Base-Base interactions energy: -164.721 where: short stacking energy: -102.709 Base-Backbone interact. energy: -2.366 local terms energy: -190.591207 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -8.772 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: 5 Temperature: 1.250000 Total energy: -361.237562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.237562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.237562 (E_RNA) where: Base-Base interactions energy: -154.717 where: short stacking energy: -80.896 Base-Backbone interact. energy: 1.899 local terms energy: -172.420451 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -282.546967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.546967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.546967 (E_RNA) where: Base-Base interactions energy: -122.777 where: short stacking energy: -72.879 Base-Backbone interact. energy: -1.131 local terms energy: -158.638616 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: 1.542 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: 5 Temperature: 1.350000 Total energy: -227.072566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.072566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.072566 (E_RNA) where: Base-Base interactions energy: -76.276 where: short stacking energy: -58.203 Base-Backbone interact. energy: 1.279 local terms energy: -152.075704 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: 0.734 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -653.405497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.405497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.405497 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -199.708 Base-Backbone interact. energy: -0.502 local terms energy: -255.702158 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -536.384652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.384652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.384652 (E_RNA) where: Base-Base interactions energy: -298.638 where: short stacking energy: -192.726 Base-Backbone interact. energy: -1.119 local terms energy: -236.628387 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -591.805818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805818 (E_RNA) where: Base-Base interactions energy: -346.430 where: short stacking energy: -189.313 Base-Backbone interact. energy: -1.293 local terms energy: -244.082964 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -518.671078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.671078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.671078 (E_RNA) where: Base-Base interactions energy: -268.734 where: short stacking energy: -160.614 Base-Backbone interact. energy: -1.869 local terms energy: -248.068176 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -517.342459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.342459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342459 (E_RNA) where: Base-Base interactions energy: -304.614 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.987 local terms energy: -211.741341 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -435.091457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.091457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.091457 (E_RNA) where: Base-Base interactions energy: -229.840 where: short stacking energy: -134.808 Base-Backbone interact. energy: -1.005 local terms energy: -204.246650 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -438.220248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.220248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.420248 (E_RNA) where: Base-Base interactions energy: -198.913 where: short stacking energy: -92.174 Base-Backbone interact. energy: -0.248 local terms energy: -192.259191 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -306.215983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.215983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.215983 (E_RNA) where: Base-Base interactions energy: -139.395 where: short stacking energy: -90.125 Base-Backbone interact. energy: 0.257 local terms energy: -167.077386 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -3.715 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -328.163678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.163678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.163678 (E_RNA) where: Base-Base interactions energy: -139.977 where: short stacking energy: -97.671 Base-Backbone interact. energy: -1.211 local terms energy: -186.976173 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -11.949 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: 6 Temperature: 1.350000 Total energy: -244.671347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.671347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.671347 (E_RNA) where: Base-Base interactions energy: -91.986 where: short stacking energy: -73.873 Base-Backbone interact. energy: 0.810 local terms energy: -153.495362 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -7.293 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -660.304603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.304603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.304603 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -203.595 Base-Backbone interact. energy: -1.820 local terms energy: -249.767381 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -628.077813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.077813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.077813 (E_RNA) where: Base-Base interactions energy: -374.481 where: short stacking energy: -209.387 Base-Backbone interact. energy: 0.411 local terms energy: -254.007187 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -516.742945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.742945 (E_RNA) where: Base-Base interactions energy: -284.810 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.968 local terms energy: -230.964862 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -600.211704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211704 (E_RNA) where: Base-Base interactions energy: -363.781 where: short stacking energy: -181.490 Base-Backbone interact. energy: -1.718 local terms energy: -234.712262 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -500.354481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.354481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.354481 (E_RNA) where: Base-Base interactions energy: -294.377 where: short stacking energy: -144.053 Base-Backbone interact. energy: 0.953 local terms energy: -206.930731 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -454.042090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.042090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.042090 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -125.156 Base-Backbone interact. energy: -1.475 local terms energy: -197.479675 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -368.606349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.606349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.606349 (E_RNA) where: Base-Base interactions energy: -197.549 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.805 local terms energy: -170.252606 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -1.829 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: 7 Temperature: 1.250000 Total energy: -335.944133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.944133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.944133 (E_RNA) where: Base-Base interactions energy: -152.641 where: short stacking energy: -108.858 Base-Backbone interact. energy: 3.825 local terms energy: -187.128075 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -296.807617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.807617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.807617 (E_RNA) where: Base-Base interactions energy: -138.953 where: short stacking energy: -95.380 Base-Backbone interact. energy: 0.873 local terms energy: -158.727763 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -7.125 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: 7 Temperature: 1.350000 Total energy: -220.693096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693096 (E_RNA) where: Base-Base interactions energy: -86.098 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.769 local terms energy: -133.825453 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: 11.883 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -726.117605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.117605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.117605 (E_RNA) where: Base-Base interactions energy: -465.406 where: short stacking energy: -209.767 Base-Backbone interact. energy: -1.060 local terms energy: -259.651640 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -652.682508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.682508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.682508 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -205.299 Base-Backbone interact. energy: -0.470 local terms energy: -238.018047 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -653.844043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.844043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.844043 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -186.031 Base-Backbone interact. energy: -0.638 local terms energy: -264.036002 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -61.472 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -484.674646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.674646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674646 (E_RNA) where: Base-Base interactions energy: -265.473 where: short stacking energy: -162.731 Base-Backbone interact. energy: 1.434 local terms energy: -220.635890 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -552.805777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.805777 (E_RNA) where: Base-Base interactions energy: -347.722 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.991 local terms energy: -204.092140 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -473.580467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.580467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.180467 (E_RNA) where: Base-Base interactions energy: -228.647 where: short stacking energy: -114.631 Base-Backbone interact. energy: -3.079 local terms energy: -191.454166 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -362.380328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.380328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.380328 (E_RNA) where: Base-Base interactions energy: -178.510 where: short stacking energy: -124.788 Base-Backbone interact. energy: -0.697 local terms energy: -183.173085 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -337.032898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.032898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.432898 (E_RNA) where: Base-Base interactions energy: -153.800 where: short stacking energy: -95.964 Base-Backbone interact. energy: -0.463 local terms energy: -161.169726 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -310.728510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.728510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.728510 (E_RNA) where: Base-Base interactions energy: -145.151 where: short stacking energy: -73.205 Base-Backbone interact. energy: -3.007 local terms energy: -162.571239 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -3.001 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: 8 Temperature: 1.350000 Total energy: -242.039868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.039868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.039868 (E_RNA) where: Base-Base interactions energy: -87.292 where: short stacking energy: -80.425 Base-Backbone interact. energy: -2.561 local terms energy: -152.186692 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -0.117 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -745.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.001284 (E_RNA) where: Base-Base interactions energy: -476.619 where: short stacking energy: -216.076 Base-Backbone interact. energy: -1.105 local terms energy: -267.277137 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -672.424489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.424489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.424489 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -210.197 Base-Backbone interact. energy: -0.598 local terms energy: -268.698038 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -66.547 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -640.199454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.199454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.199454 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -196.489 Base-Backbone interact. energy: 2.615 local terms energy: -255.217985 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -468.114861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.114861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.114861 (E_RNA) where: Base-Base interactions energy: -243.309 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.593 local terms energy: -224.213363 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -530.807995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.807995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.807995 (E_RNA) where: Base-Base interactions energy: -326.355 where: short stacking energy: -161.099 Base-Backbone interact. energy: -2.278 local terms energy: -202.174731 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -581.530522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.730522 (E_RNA) where: Base-Base interactions energy: -315.958 where: short stacking energy: -156.646 Base-Backbone interact. energy: -1.568 local terms energy: -217.204645 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: -46.800 (S_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: 9 Temperature: 1.200000 Total energy: -351.969282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.969282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.969282 (E_RNA) where: Base-Base interactions energy: -172.108 where: short stacking energy: -109.580 Base-Backbone interact. energy: -0.681 local terms energy: -179.180656 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -392.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.360932 (E_RNA) where: Base-Base interactions energy: -197.448 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.793 local terms energy: -162.119586 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -283.404933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.404933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.404933 (E_RNA) where: Base-Base interactions energy: -131.747 where: short stacking energy: -93.047 Base-Backbone interact. energy: 2.025 local terms energy: -153.682894 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -10.243 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: 9 Temperature: 1.350000 Total energy: -227.984240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.984240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.984240 (E_RNA) where: Base-Base interactions energy: -79.193 where: short stacking energy: -75.419 Base-Backbone interact. energy: 0.730 local terms energy: -149.521354 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -2.146 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -728.545219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.545219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.545219 (E_RNA) where: Base-Base interactions energy: -452.943 where: short stacking energy: -244.200 Base-Backbone interact. energy: -0.964 local terms energy: -274.637922 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -724.114628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.114628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.114628 (E_RNA) where: Base-Base interactions energy: -465.343 where: short stacking energy: -221.490 Base-Backbone interact. energy: 0.070 local terms energy: -258.840858 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -642.243945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.243945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.243945 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -213.078 Base-Backbone interact. energy: -1.140 local terms energy: -240.126228 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -503.330928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.330928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.330928 (E_RNA) where: Base-Base interactions energy: -278.345 where: short stacking energy: -188.834 Base-Backbone interact. energy: 0.325 local terms energy: -225.311248 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -631.504357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.504357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104357 (E_RNA) where: Base-Base interactions energy: -346.920 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.971 local terms energy: -233.214009 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -516.416022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.416022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.416022 (E_RNA) where: Base-Base interactions energy: -313.571 where: short stacking energy: -165.671 Base-Backbone interact. energy: 1.269 local terms energy: -204.114948 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -412.455495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.455495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.255495 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -117.407 Base-Backbone interact. energy: 4.036 local terms energy: -187.103974 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -343.403069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.403069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.403069 (E_RNA) where: Base-Base interactions energy: -177.496 where: short stacking energy: -109.048 Base-Backbone interact. energy: -1.631 local terms energy: -164.275668 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -256.061786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.061786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.061786 (E_RNA) where: Base-Base interactions energy: -114.831 where: short stacking energy: -103.764 Base-Backbone interact. energy: -1.526 local terms energy: -139.704535 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: 8.242 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: 10 Temperature: 1.350000 Total energy: -229.347961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.347961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.347961 (E_RNA) where: Base-Base interactions energy: -99.934 where: short stacking energy: -70.511 Base-Backbone interact. energy: -1.532 local terms energy: -127.881886 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: 4.635 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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -755.585928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.585928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.585928 (E_RNA) where: Base-Base interactions energy: -475.634 where: short stacking energy: -247.317 Base-Backbone interact. energy: -1.535 local terms energy: -278.417730 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -753.744284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.744284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.744284 (E_RNA) where: Base-Base interactions energy: -503.647 where: short stacking energy: -234.338 Base-Backbone interact. energy: -1.246 local terms energy: -248.851158 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -640.912192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.912192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.912192 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -214.979 Base-Backbone interact. energy: -0.534 local terms energy: -245.864327 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -679.682461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.682461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.282461 (E_RNA) where: Base-Base interactions energy: -385.169 where: short stacking energy: -207.798 Base-Backbone interact. energy: 0.309 local terms energy: -244.422143 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -450.258390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.258390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.258390 (E_RNA) where: Base-Base interactions energy: -239.422 where: short stacking energy: -163.039 Base-Backbone interact. energy: 0.588 local terms energy: -211.424320 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -538.400042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400042 (E_RNA) where: Base-Base interactions energy: -326.417 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.680 local terms energy: -211.302078 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -413.633308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.633308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.433308 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -132.158 Base-Backbone interact. energy: 0.543 local terms energy: -174.688129 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -350.265273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.265273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.265273 (E_RNA) where: Base-Base interactions energy: -175.036 where: short stacking energy: -113.649 Base-Backbone interact. energy: 1.815 local terms energy: -177.044429 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -245.482395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.482395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.482395 (E_RNA) where: Base-Base interactions energy: -92.367 where: short stacking energy: -58.291 Base-Backbone interact. energy: -1.057 local terms energy: -152.057814 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: 9.704 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: 11 Temperature: 1.350000 Total energy: -272.012055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.012055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.012055 (E_RNA) where: Base-Base interactions energy: -135.091 where: short stacking energy: -75.905 Base-Backbone interact. energy: 0.351 local terms energy: -137.272473 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: 5.709 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -772.629157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.629157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.629157 (E_RNA) where: Base-Base interactions energy: -497.359 where: short stacking energy: -238.472 Base-Backbone interact. energy: -0.649 local terms energy: -274.621231 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -712.696219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.696219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.696219 (E_RNA) where: Base-Base interactions energy: -462.730 where: short stacking energy: -219.107 Base-Backbone interact. energy: -0.550 local terms energy: -249.416554 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -692.931396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.931396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.331396 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -213.834 Base-Backbone interact. energy: -0.431 local terms energy: -242.366792 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -623.309623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.309623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.309623 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -200.442 Base-Backbone interact. energy: -0.364 local terms energy: -231.458462 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -517.819285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819285 (E_RNA) where: Base-Base interactions energy: -289.706 where: short stacking energy: -139.907 Base-Backbone interact. energy: -1.594 local terms energy: -226.519336 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -408.216110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.216110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.216110 (E_RNA) where: Base-Base interactions energy: -219.891 where: short stacking energy: -137.219 Base-Backbone interact. energy: 0.400 local terms energy: -179.724653 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -426.424938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.424938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.424938 (E_RNA) where: Base-Base interactions energy: -198.615 where: short stacking energy: -121.960 Base-Backbone interact. energy: 1.720 local terms energy: -193.529821 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: -36.000 (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: 12 Temperature: 1.250000 Total energy: -338.756446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.756446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.756446 (E_RNA) where: Base-Base interactions energy: -166.464 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.271 local terms energy: -172.021567 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -240.954765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.954765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.954765 (E_RNA) where: Base-Base interactions energy: -82.520 where: short stacking energy: -69.889 Base-Backbone interact. energy: 3.964 local terms energy: -162.398971 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -3.103 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: 12 Temperature: 1.350000 Total energy: -258.214190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.214190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.614190 (E_RNA) where: Base-Base interactions energy: -101.201 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.019 local terms energy: -153.394103 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -793.302787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.302787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.302787 (E_RNA) where: Base-Base interactions energy: -515.737 where: short stacking energy: -270.592 Base-Backbone interact. energy: -1.439 local terms energy: -276.126572 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -721.384064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.384064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.984064 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -206.270 Base-Backbone interact. energy: -2.338 local terms energy: -258.586473 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -63.903 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -743.424582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.424582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.424582 (E_RNA) where: Base-Base interactions energy: -480.410 where: short stacking energy: -233.450 Base-Backbone interact. energy: -1.490 local terms energy: -261.524376 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -634.893616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.893616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.893616 (E_RNA) where: Base-Base interactions energy: -370.824 where: short stacking energy: -206.118 Base-Backbone interact. energy: -0.577 local terms energy: -263.492930 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -512.156462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.156462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.156462 (E_RNA) where: Base-Base interactions energy: -285.185 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.777 local terms energy: -226.194939 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -442.244948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.244948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.244948 (E_RNA) where: Base-Base interactions energy: -219.862 where: short stacking energy: -122.797 Base-Backbone interact. energy: -2.016 local terms energy: -175.367711 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: -45.000 (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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -394.161116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.161116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.561116 (E_RNA) where: Base-Base interactions energy: -199.859 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.490 local terms energy: -172.211619 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: -21.600 (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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -354.127392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.127392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127392 (E_RNA) where: Base-Base interactions energy: -185.650 where: short stacking energy: -120.504 Base-Backbone interact. energy: 4.397 local terms energy: -172.874886 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -252.817196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.817196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.817196 (E_RNA) where: Base-Base interactions energy: -96.800 where: short stacking energy: -96.356 Base-Backbone interact. energy: -0.696 local terms energy: -155.321335 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -2.872 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: 13 Temperature: 1.350000 Total energy: -237.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.477100 (E_RNA) where: Base-Base interactions energy: -74.088 where: short stacking energy: -66.462 Base-Backbone interact. energy: -0.842 local terms energy: -162.547796 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -2.024 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -786.954672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.954672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.954672 (E_RNA) where: Base-Base interactions energy: -510.010 where: short stacking energy: -242.351 Base-Backbone interact. energy: -0.560 local terms energy: -276.385007 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -789.291728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.291728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.891728 (E_RNA) where: Base-Base interactions energy: -487.060 where: short stacking energy: -224.562 Base-Backbone interact. energy: 3.094 local terms energy: -254.925850 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -750.385483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.385483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.385483 (E_RNA) where: Base-Base interactions energy: -493.929 where: short stacking energy: -228.922 Base-Backbone interact. energy: -1.162 local terms energy: -255.294366 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -693.010730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.010730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.010730 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.572 local terms energy: -276.225464 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -509.514674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.514674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.514674 (E_RNA) where: Base-Base interactions energy: -285.092 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.580 local terms energy: -223.842549 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -477.929213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.529213 (E_RNA) where: Base-Base interactions energy: -231.716 where: short stacking energy: -129.328 Base-Backbone interact. energy: 0.246 local terms energy: -196.059069 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -412.566119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.566119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.566119 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -121.020 Base-Backbone interact. energy: 3.002 local terms energy: -181.105113 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: -36.000 (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: 14 Temperature: 1.250000 Total energy: -367.082262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.082262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.082262 (E_RNA) where: Base-Base interactions energy: -179.332 where: short stacking energy: -102.747 Base-Backbone interact. energy: -0.223 local terms energy: -187.527346 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -60.415 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -12.095 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: 14 Temperature: 1.300000 Total energy: -268.482391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.482391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.482391 (E_RNA) where: Base-Base interactions energy: -95.835 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.431 local terms energy: -172.216889 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -237.033186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.033186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.033186 (E_RNA) where: Base-Base interactions energy: -92.751 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.161 local terms energy: -144.120780 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -2.961 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -795.168849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.168849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.168849 (E_RNA) where: Base-Base interactions energy: -521.424 where: short stacking energy: -240.141 Base-Backbone interact. energy: -0.934 local terms energy: -272.810078 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -67.477 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -786.268263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.268263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.868263 (E_RNA) where: Base-Base interactions energy: -473.901 where: short stacking energy: -229.052 Base-Backbone interact. energy: 1.920 local terms energy: -263.887626 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -764.226689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.226689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.226689 (E_RNA) where: Base-Base interactions energy: -503.029 where: short stacking energy: -235.401 Base-Backbone interact. energy: -0.942 local terms energy: -260.256154 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -670.029233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.029233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.029233 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -213.147 Base-Backbone interact. energy: -1.084 local terms energy: -257.981451 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -577.884967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884967 (E_RNA) where: Base-Base interactions energy: -354.793 where: short stacking energy: -180.619 Base-Backbone interact. energy: -1.793 local terms energy: -221.298845 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -464.620725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.620725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.020725 (E_RNA) where: Base-Base interactions energy: -219.187 where: short stacking energy: -138.724 Base-Backbone interact. energy: 2.720 local terms energy: -199.553644 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -416.851116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.851116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.651116 (E_RNA) where: Base-Base interactions energy: -205.106 where: short stacking energy: -124.557 Base-Backbone interact. energy: -1.568 local terms energy: -166.976968 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -396.210768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.210768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.210768 (E_RNA) where: Base-Base interactions energy: -198.365 where: short stacking energy: -114.365 Base-Backbone interact. energy: -1.555 local terms energy: -196.289839 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -17.827 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: 15 Temperature: 1.300000 Total energy: -254.056809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.056809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.056809 (E_RNA) where: Base-Base interactions energy: -87.988 where: short stacking energy: -78.683 Base-Backbone interact. energy: -0.020 local terms energy: -166.049272 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: 5.846 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -284.649121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.649121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.649121 (E_RNA) where: Base-Base interactions energy: -111.286 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.806 local terms energy: -145.557047 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: 8.588 Dist. restrs. and SS energy: -27.000 (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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -820.737634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.737634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.737634 (E_RNA) where: Base-Base interactions energy: -531.072 where: short stacking energy: -252.231 Base-Backbone interact. energy: -5.059 local terms energy: -284.607144 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -806.934935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.934935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.534935 (E_RNA) where: Base-Base interactions energy: -474.011 where: short stacking energy: -221.800 Base-Backbone interact. energy: -0.376 local terms energy: -282.148414 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -67.156 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -749.328334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.328334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.328334 (E_RNA) where: Base-Base interactions energy: -494.269 where: short stacking energy: -220.519 Base-Backbone interact. energy: -0.263 local terms energy: -254.796408 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -70.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -683.758273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.758273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.758273 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -223.545 Base-Backbone interact. energy: -1.049 local terms energy: -254.614238 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -602.725314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.725314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725314 (E_RNA) where: Base-Base interactions energy: -362.871 where: short stacking energy: -207.581 Base-Backbone interact. energy: -1.417 local terms energy: -238.437741 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -494.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.283761 (E_RNA) where: Base-Base interactions energy: -251.130 where: short stacking energy: -144.165 Base-Backbone interact. energy: -0.418 local terms energy: -192.735589 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -421.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.082888 (E_RNA) where: Base-Base interactions energy: -209.470 where: short stacking energy: -110.665 Base-Backbone interact. energy: 1.734 local terms energy: -174.346546 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: -39.600 (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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -406.439033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.439033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.439033 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -129.702 Base-Backbone interact. energy: -1.796 local terms energy: -185.462509 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -378.953648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.953648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.553648 (E_RNA) where: Base-Base interactions energy: -194.419 where: short stacking energy: -92.180 Base-Backbone interact. energy: -0.675 local terms energy: -142.459300 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -232.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.957646 (E_RNA) where: Base-Base interactions energy: -110.428 where: short stacking energy: -69.178 Base-Backbone interact. energy: -1.399 local terms energy: -121.130489 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: 2.283 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -814.095558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.095558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.095558 (E_RNA) where: Base-Base interactions energy: -530.991 where: short stacking energy: -250.875 Base-Backbone interact. energy: -3.540 local terms energy: -279.564476 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -70.959 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -869.576688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.576688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.176688 (E_RNA) where: Base-Base interactions energy: -526.113 where: short stacking energy: -268.720 Base-Backbone interact. energy: -1.412 local terms energy: -291.651190 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -772.316818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.316818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.316818 (E_RNA) where: Base-Base interactions energy: -499.088 where: short stacking energy: -228.236 Base-Backbone interact. energy: 0.053 local terms energy: -273.282395 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -612.821333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.821333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.821333 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -188.959 Base-Backbone interact. energy: 1.112 local terms energy: -224.116115 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -638.991536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.991536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.991536 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -210.224 Base-Backbone interact. energy: -0.856 local terms energy: -250.414376 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -547.685882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.885882 (E_RNA) where: Base-Base interactions energy: -303.003 where: short stacking energy: -144.146 Base-Backbone interact. energy: 1.439 local terms energy: -199.321956 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -456.577424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.577424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.177424 (E_RNA) where: Base-Base interactions energy: -226.586 where: short stacking energy: -143.702 Base-Backbone interact. energy: 2.123 local terms energy: -181.714858 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: -50.400 (S_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: -414.580089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.580089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.580089 (E_RNA) where: Base-Base interactions energy: -216.263 where: short stacking energy: -116.968 Base-Backbone interact. energy: -1.342 local terms energy: -196.975464 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -415.965682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.965682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.365682 (E_RNA) where: Base-Base interactions energy: -191.147 where: short stacking energy: -108.174 Base-Backbone interact. energy: 5.912 local terms energy: -182.131411 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -242.642457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.642457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.642457 (E_RNA) where: Base-Base interactions energy: -57.337 where: short stacking energy: -52.687 Base-Backbone interact. energy: -0.327 local terms energy: -184.978264 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -6.508 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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -870.087697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.087697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.687697 (E_RNA) where: Base-Base interactions energy: -534.810 where: short stacking energy: -265.485 Base-Backbone interact. energy: -0.415 local terms energy: -284.462691 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -810.377962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.377962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.377962 (E_RNA) where: Base-Base interactions energy: -520.822 where: short stacking energy: -261.600 Base-Backbone interact. energy: -0.916 local terms energy: -288.639757 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -787.089266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.089266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.089266 (E_RNA) where: Base-Base interactions energy: -516.319 where: short stacking energy: -247.566 Base-Backbone interact. energy: -0.131 local terms energy: -270.639059 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -654.662990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.662990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.662990 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -201.793 Base-Backbone interact. energy: -0.986 local terms energy: -231.475785 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -625.752643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.752643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.752643 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -205.847 Base-Backbone interact. energy: -0.266 local terms energy: -249.315994 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -531.701010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.101010 (E_RNA) where: Base-Base interactions energy: -275.959 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.302 local terms energy: -206.840125 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -539.265486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.265486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865486 (E_RNA) where: Base-Base interactions energy: -295.193 where: short stacking energy: -147.916 Base-Backbone interact. energy: -1.636 local terms energy: -201.035965 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: -41.400 (S_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: -390.182307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.182307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182307 (E_RNA) where: Base-Base interactions energy: -208.696 where: short stacking energy: -105.841 Base-Backbone interact. energy: -1.627 local terms energy: -179.859336 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -437.457322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.457322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.057322 (E_RNA) where: Base-Base interactions energy: -194.195 where: short stacking energy: -109.654 Base-Backbone interact. energy: -2.341 local terms energy: -190.521738 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -234.047501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.047501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.047501 (E_RNA) where: Base-Base interactions energy: -85.756 where: short stacking energy: -75.789 Base-Backbone interact. energy: -1.588 local terms energy: -146.703629 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: 0.912 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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -881.389654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.389654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.989654 (E_RNA) where: Base-Base interactions energy: -538.272 where: short stacking energy: -271.512 Base-Backbone interact. energy: 2.244 local terms energy: -294.961212 where: bonds (distance) C4'-P energy: -60.427 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -823.680141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.680141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.680141 (E_RNA) where: Base-Base interactions energy: -532.746 where: short stacking energy: -263.152 Base-Backbone interact. energy: -0.551 local terms energy: -290.382983 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -768.130808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.130808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.130808 (E_RNA) where: Base-Base interactions energy: -499.051 where: short stacking energy: -235.975 Base-Backbone interact. energy: -0.509 local terms energy: -268.570457 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -698.948807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.948807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.948807 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -215.513 Base-Backbone interact. energy: 0.434 local terms energy: -248.191333 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -632.913365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.913365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.913365 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -207.916 Base-Backbone interact. energy: -1.518 local terms energy: -233.066993 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -68.945 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -556.433336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.833336 (E_RNA) where: Base-Base interactions energy: -283.920 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.948 local terms energy: -222.965775 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -520.003245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.003245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.403245 (E_RNA) where: Base-Base interactions energy: -280.067 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.711 local terms energy: -190.625736 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -462.175475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.175475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.775475 (E_RNA) where: Base-Base interactions energy: -235.503 where: short stacking energy: -129.266 Base-Backbone interact. energy: 0.356 local terms energy: -176.628889 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -343.200597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.200597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.200597 (E_RNA) where: Base-Base interactions energy: -195.194 where: short stacking energy: -86.388 Base-Backbone interact. energy: 2.956 local terms energy: -150.962534 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: 6.744 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: 19 Temperature: 1.350000 Total energy: -239.593215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.593215 (E_RNA) where: Base-Base interactions energy: -84.703 where: short stacking energy: -73.199 Base-Backbone interact. energy: -2.102 local terms energy: -152.788047 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: 0.113 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -887.295769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.295769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.695769 (E_RNA) where: Base-Base interactions energy: -572.025 where: short stacking energy: -267.869 Base-Backbone interact. energy: 0.741 local terms energy: -267.411723 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -76.016 Dist. restrs. and SS energy: -48.600 (S_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: 20 Temperature: 0.950000 Total energy: -817.376219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.376219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.376219 (E_RNA) where: Base-Base interactions energy: -525.128 where: short stacking energy: -244.794 Base-Backbone interact. energy: 0.137 local terms energy: -292.384658 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -85.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -782.684910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.684910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.684910 (E_RNA) where: Base-Base interactions energy: -517.405 where: short stacking energy: -247.009 Base-Backbone interact. energy: 0.285 local terms energy: -265.564782 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -711.864398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.864398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.864398 (E_RNA) where: Base-Base interactions energy: -457.160 where: short stacking energy: -218.371 Base-Backbone interact. energy: -0.436 local terms energy: -254.268514 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -625.944738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.944738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.944738 (E_RNA) where: Base-Base interactions energy: -385.038 where: short stacking energy: -193.330 Base-Backbone interact. energy: -1.002 local terms energy: -239.904465 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -519.662722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.662722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.062722 (E_RNA) where: Base-Base interactions energy: -258.998 where: short stacking energy: -131.400 Base-Backbone interact. energy: -0.159 local terms energy: -211.905523 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -528.743368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.743368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.343368 (E_RNA) where: Base-Base interactions energy: -274.079 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.807 local terms energy: -203.457255 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -492.847522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.447522 (E_RNA) where: Base-Base interactions energy: -261.785 where: short stacking energy: -132.870 Base-Backbone interact. energy: -1.368 local terms energy: -179.294887 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -347.391664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.391664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.391664 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -74.592 Base-Backbone interact. energy: -1.225 local terms energy: -169.811729 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: -18.000 (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: 20 Temperature: 1.350000 Total energy: -252.390383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.390383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.390383 (E_RNA) where: Base-Base interactions energy: -91.724 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.322 local terms energy: -160.345067 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: 8.605 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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -865.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.025655 (E_RNA) where: Base-Base interactions energy: -521.678 where: short stacking energy: -251.686 Base-Backbone interact. energy: -1.401 local terms energy: -291.946682 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -836.507031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.507031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.507031 (E_RNA) where: Base-Base interactions energy: -551.568 where: short stacking energy: -267.322 Base-Backbone interact. energy: -0.854 local terms energy: -284.084209 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -84.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -785.828593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.828593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.828593 (E_RNA) where: Base-Base interactions energy: -511.864 where: short stacking energy: -238.722 Base-Backbone interact. energy: -2.917 local terms energy: -271.047371 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -75.103 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -694.523784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.523784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.523784 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -202.781 Base-Backbone interact. energy: -1.272 local terms energy: -249.939311 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -608.341118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341118 (E_RNA) where: Base-Base interactions energy: -354.030 where: short stacking energy: -187.410 Base-Backbone interact. energy: -1.468 local terms energy: -252.843692 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -584.192967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.792967 (E_RNA) where: Base-Base interactions energy: -327.292 where: short stacking energy: -170.214 Base-Backbone interact. energy: 0.912 local terms energy: -207.412192 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -542.880273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.480273 (E_RNA) where: Base-Base interactions energy: -291.105 where: short stacking energy: -150.810 Base-Backbone interact. energy: 1.546 local terms energy: -202.921531 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: -50.400 (S_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: 21 Temperature: 1.250000 Total energy: -461.802165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.802165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.402165 (E_RNA) where: Base-Base interactions energy: -212.451 where: short stacking energy: -114.615 Base-Backbone interact. energy: -1.748 local terms energy: -197.203798 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -411.172266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.172266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.972266 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -117.183 Base-Backbone interact. energy: -0.514 local terms energy: -149.989958 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -227.222454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.222454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.222454 (E_RNA) where: Base-Base interactions energy: -66.705 where: short stacking energy: -62.298 Base-Backbone interact. energy: 3.187 local terms energy: -163.703933 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: 3.012 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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -884.672770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.672770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.072770 (E_RNA) where: Base-Base interactions energy: -551.282 where: short stacking energy: -268.784 Base-Backbone interact. energy: -1.934 local terms energy: -282.856143 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: -48.600 (S_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: -838.503462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.503462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.503462 (E_RNA) where: Base-Base interactions energy: -545.628 where: short stacking energy: -287.112 Base-Backbone interact. energy: -0.237 local terms energy: -292.638629 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -87.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -782.788487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.788487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.788487 (E_RNA) where: Base-Base interactions energy: -514.361 where: short stacking energy: -256.474 Base-Backbone interact. energy: -1.984 local terms energy: -266.443573 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -724.041307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.041307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.041307 (E_RNA) where: Base-Base interactions energy: -468.370 where: short stacking energy: -204.346 Base-Backbone interact. energy: -1.251 local terms energy: -254.419923 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -603.788443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.788443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388443 (E_RNA) where: Base-Base interactions energy: -336.555 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.692 local terms energy: -216.141380 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -571.019641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.019641 (E_RNA) where: Base-Base interactions energy: -337.581 where: short stacking energy: -170.893 Base-Backbone interact. energy: -1.505 local terms energy: -231.932937 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -41.025 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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -551.739334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.739334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.339334 (E_RNA) where: Base-Base interactions energy: -291.440 where: short stacking energy: -164.190 Base-Backbone interact. energy: 0.216 local terms energy: -210.115261 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: -50.400 (S_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: 22 Temperature: 1.250000 Total energy: -455.725242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.725242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.325242 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -130.908 Base-Backbone interact. energy: -1.062 local terms energy: -172.586005 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -453.024725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.624725 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -125.449 Base-Backbone interact. energy: 0.189 local terms energy: -169.003334 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -247.350165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.350165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.550165 (E_RNA) where: Base-Base interactions energy: -102.377 where: short stacking energy: -59.427 Base-Backbone interact. energy: 0.486 local terms energy: -134.659248 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: 1.957 Dist. restrs. and SS energy: -10.800 (S_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: 23 Temperature: 0.900000 Total energy: -891.682698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.682698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.282698 (E_RNA) where: Base-Base interactions energy: -545.987 where: short stacking energy: -257.260 Base-Backbone interact. energy: -0.453 local terms energy: -294.842753 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -824.132080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.132080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.132080 (E_RNA) where: Base-Base interactions energy: -538.164 where: short stacking energy: -258.831 Base-Backbone interact. energy: -0.404 local terms energy: -285.564333 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -778.656573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.656573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.656573 (E_RNA) where: Base-Base interactions energy: -522.419 where: short stacking energy: -237.669 Base-Backbone interact. energy: -0.927 local terms energy: -255.310340 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -740.108720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.108720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.108720 (E_RNA) where: Base-Base interactions energy: -472.814 where: short stacking energy: -221.850 Base-Backbone interact. energy: 0.892 local terms energy: -268.186547 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -585.890274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.490274 (E_RNA) where: Base-Base interactions energy: -324.623 where: short stacking energy: -141.145 Base-Backbone interact. energy: -2.447 local terms energy: -208.419714 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -507.798234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.798234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.798234 (E_RNA) where: Base-Base interactions energy: -297.005 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.405 local terms energy: -210.388114 where: bonds (distance) C4'-P energy: -55.671 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -26.270 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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -552.355904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.955904 (E_RNA) where: Base-Base interactions energy: -287.978 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.593 local terms energy: -213.384885 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: -50.400 (S_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: 23 Temperature: 1.250000 Total energy: -456.854487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.854487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.454487 (E_RNA) where: Base-Base interactions energy: -216.946 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.858 local terms energy: -188.650447 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -489.361604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.361604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.161604 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -121.753 Base-Backbone interact. energy: 1.600 local terms energy: -193.075019 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -248.426269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.426269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.426269 (E_RNA) where: Base-Base interactions energy: -107.771 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.500 local terms energy: -140.155009 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -898.325661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.325661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.925661 (E_RNA) where: Base-Base interactions energy: -561.804 where: short stacking energy: -274.917 Base-Backbone interact. energy: 0.304 local terms energy: -286.425491 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -77.878 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -830.219082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.219082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.219082 (E_RNA) where: Base-Base interactions energy: -547.108 where: short stacking energy: -258.478 Base-Backbone interact. energy: 0.172 local terms energy: -283.283083 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -81.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -777.775650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.775650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.775650 (E_RNA) where: Base-Base interactions energy: -497.282 where: short stacking energy: -230.643 Base-Backbone interact. energy: 0.982 local terms energy: -281.475124 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -47.536 tors. eta vs tors. theta energy: -66.110 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -750.201260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.201260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.201260 (E_RNA) where: Base-Base interactions energy: -483.323 where: short stacking energy: -229.485 Base-Backbone interact. energy: -3.821 local terms energy: -263.057293 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -598.522288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.522288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.922288 (E_RNA) where: Base-Base interactions energy: -323.666 where: short stacking energy: -177.838 Base-Backbone interact. energy: -0.998 local terms energy: -225.258895 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: -48.600 (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: 24 Temperature: 1.150000 Total energy: -575.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637601 (E_RNA) where: Base-Base interactions energy: -350.251 where: short stacking energy: -190.049 Base-Backbone interact. energy: 1.144 local terms energy: -226.531019 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -43.921 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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -551.686648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.686648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.286648 (E_RNA) where: Base-Base interactions energy: -284.229 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.299 local terms energy: -216.758665 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: -50.400 (S_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: 24 Temperature: 1.250000 Total energy: -504.009327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.009327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.609327 (E_RNA) where: Base-Base interactions energy: -266.774 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.484 local terms energy: -186.350911 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -458.515257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.515257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.115257 (E_RNA) where: Base-Base interactions energy: -242.598 where: short stacking energy: -119.249 Base-Backbone interact. energy: 6.421 local terms energy: -180.938731 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -240.657197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.657197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.657197 (E_RNA) where: Base-Base interactions energy: -89.346 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.655 local terms energy: -150.655768 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -1.499 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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -924.405996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.405996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.005996 (E_RNA) where: Base-Base interactions energy: -571.251 where: short stacking energy: -272.497 Base-Backbone interact. energy: -1.046 local terms energy: -301.708527 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -82.566 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -831.583367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.583367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.583367 (E_RNA) where: Base-Base interactions energy: -550.874 where: short stacking energy: -245.545 Base-Backbone interact. energy: -1.206 local terms energy: -279.503738 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -76.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -756.853090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.853090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.853090 (E_RNA) where: Base-Base interactions energy: -507.131 where: short stacking energy: -234.867 Base-Backbone interact. energy: -0.905 local terms energy: -248.816963 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -754.662276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.662276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.662276 (E_RNA) where: Base-Base interactions energy: -482.225 where: short stacking energy: -238.355 Base-Backbone interact. energy: -0.906 local terms energy: -271.530724 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -615.669711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.669711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269711 (E_RNA) where: Base-Base interactions energy: -349.357 where: short stacking energy: -170.249 Base-Backbone interact. energy: -1.020 local terms energy: -214.892620 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -579.099678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.699678 (E_RNA) where: Base-Base interactions energy: -298.591 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.847 local terms energy: -229.262137 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -579.166713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.166713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166713 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -182.898 Base-Backbone interact. energy: 0.868 local terms energy: -228.035398 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -53.937 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: 25 Temperature: 1.250000 Total energy: -537.732854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.732854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.932854 (E_RNA) where: Base-Base interactions energy: -299.926 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.585 local terms energy: -190.421745 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -514.745465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.345465 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -146.729 Base-Backbone interact. energy: 2.016 local terms energy: -197.877497 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -232.929888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.929888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.929888 (E_RNA) where: Base-Base interactions energy: -91.054 where: short stacking energy: -65.604 Base-Backbone interact. energy: 0.113 local terms energy: -141.988469 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: 7.718 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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -932.297821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.297821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.897821 (E_RNA) where: Base-Base interactions energy: -575.433 where: short stacking energy: -268.011 Base-Backbone interact. energy: -0.518 local terms energy: -305.946864 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -826.248284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.248284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.248284 (E_RNA) where: Base-Base interactions energy: -532.752 where: short stacking energy: -264.923 Base-Backbone interact. energy: 0.078 local terms energy: -293.574158 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -769.017586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.017586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.017586 (E_RNA) where: Base-Base interactions energy: -483.604 where: short stacking energy: -227.811 Base-Backbone interact. energy: -1.636 local terms energy: -283.778016 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -734.561077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.561077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.561077 (E_RNA) where: Base-Base interactions energy: -492.567 where: short stacking energy: -232.673 Base-Backbone interact. energy: -0.843 local terms energy: -241.151168 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -610.550300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.550300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950300 (E_RNA) where: Base-Base interactions energy: -320.595 where: short stacking energy: -182.090 Base-Backbone interact. energy: -0.273 local terms energy: -241.082886 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -579.415245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.015245 (E_RNA) where: Base-Base interactions energy: -315.635 where: short stacking energy: -174.984 Base-Backbone interact. energy: -0.585 local terms energy: -212.794579 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: -50.400 (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: 26 Temperature: 1.200000 Total energy: -577.711695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.311695 (E_RNA) where: Base-Base interactions energy: -314.317 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.159 local terms energy: -212.835607 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -542.052112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.052112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.052112 (E_RNA) where: Base-Base interactions energy: -318.024 where: short stacking energy: -155.254 Base-Backbone interact. energy: 0.519 local terms energy: -224.546703 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -40.897 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -472.596652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.596652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.996652 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.827 local terms energy: -173.876192 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -234.389736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.389736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.389736 (E_RNA) where: Base-Base interactions energy: -94.382 where: short stacking energy: -69.773 Base-Backbone interact. energy: 0.437 local terms energy: -140.444572 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: 6.536 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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -892.342156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.342156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.942156 (E_RNA) where: Base-Base interactions energy: -558.555 where: short stacking energy: -264.081 Base-Backbone interact. energy: -0.560 local terms energy: -282.827410 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -802.600203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.600203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.600203 (E_RNA) where: Base-Base interactions energy: -512.062 where: short stacking energy: -251.635 Base-Backbone interact. energy: -1.145 local terms energy: -289.393404 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -835.152001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.152001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.152001 (E_RNA) where: Base-Base interactions energy: -556.170 where: short stacking energy: -254.581 Base-Backbone interact. energy: -1.266 local terms energy: -277.716600 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -80.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -757.758955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.758955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.758955 (E_RNA) where: Base-Base interactions energy: -477.522 where: short stacking energy: -253.370 Base-Backbone interact. energy: -0.683 local terms energy: -279.554177 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -616.692405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.692405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292405 (E_RNA) where: Base-Base interactions energy: -337.456 where: short stacking energy: -187.617 Base-Backbone interact. energy: 0.774 local terms energy: -229.610352 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -564.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.349398 (E_RNA) where: Base-Base interactions energy: -316.730 where: short stacking energy: -154.054 Base-Backbone interact. energy: -1.504 local terms energy: -196.115715 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -567.257881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.257881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.857881 (E_RNA) where: Base-Base interactions energy: -289.325 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.512 local terms energy: -227.020377 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -517.045109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.045109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045109 (E_RNA) where: Base-Base interactions energy: -303.056 where: short stacking energy: -151.904 Base-Backbone interact. energy: 0.331 local terms energy: -214.320839 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -32.640 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: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -451.933450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.933450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.333450 (E_RNA) where: Base-Base interactions energy: -220.254 where: short stacking energy: -109.416 Base-Backbone interact. energy: -1.471 local terms energy: -181.608269 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -224.592454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.592454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.592454 (E_RNA) where: Base-Base interactions energy: -69.395 where: short stacking energy: -46.927 Base-Backbone interact. energy: -0.257 local terms energy: -154.940762 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: 4.075 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -894.268829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.268829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.468829 (E_RNA) where: Base-Base interactions energy: -555.691 where: short stacking energy: -282.968 Base-Backbone interact. energy: -0.263 local terms energy: -291.514844 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -80.338 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -801.102409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.102409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.102409 (E_RNA) where: Base-Base interactions energy: -517.842 where: short stacking energy: -260.576 Base-Backbone interact. energy: -0.751 local terms energy: -282.509344 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -835.429858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.429858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.429858 (E_RNA) where: Base-Base interactions energy: -551.129 where: short stacking energy: -264.542 Base-Backbone interact. energy: -0.798 local terms energy: -283.503421 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -82.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -721.607835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.607835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.607835 (E_RNA) where: Base-Base interactions energy: -470.037 where: short stacking energy: -235.197 Base-Backbone interact. energy: -0.589 local terms energy: -250.981988 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -612.494188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.494188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.094188 (E_RNA) where: Base-Base interactions energy: -333.295 where: short stacking energy: -178.317 Base-Backbone interact. energy: -1.437 local terms energy: -227.362216 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -598.711067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111067 (E_RNA) where: Base-Base interactions energy: -334.030 where: short stacking energy: -160.030 Base-Backbone interact. energy: -2.051 local terms energy: -214.030130 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -541.101081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.101081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.701081 (E_RNA) where: Base-Base interactions energy: -277.978 where: short stacking energy: -137.054 Base-Backbone interact. energy: 0.772 local terms energy: -213.494844 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -448.023967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.023967 (E_RNA) where: Base-Base interactions energy: -279.029 where: short stacking energy: -140.263 Base-Backbone interact. energy: 0.575 local terms energy: -169.569760 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -20.069 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -436.907336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.907336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307336 (E_RNA) where: Base-Base interactions energy: -213.594 where: short stacking energy: -107.056 Base-Backbone interact. energy: -1.033 local terms energy: -173.680018 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -218.898981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.898981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.898981 (E_RNA) where: Base-Base interactions energy: -61.773 where: short stacking energy: -61.773 Base-Backbone interact. energy: 0.762 local terms energy: -157.888530 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -895.751746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.751746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.151746 (E_RNA) where: Base-Base interactions energy: -543.134 where: short stacking energy: -257.058 Base-Backbone interact. energy: -1.192 local terms energy: -302.826524 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: -48.600 (S_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: -847.982089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.982089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.982089 (E_RNA) where: Base-Base interactions energy: -557.347 where: short stacking energy: -268.662 Base-Backbone interact. energy: -1.724 local terms energy: -288.911141 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -92.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -786.175435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.175435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.175435 (E_RNA) where: Base-Base interactions energy: -503.564 where: short stacking energy: -238.266 Base-Backbone interact. energy: 0.192 local terms energy: -282.803164 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -72.133 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -728.336462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.336462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.336462 (E_RNA) where: Base-Base interactions energy: -478.566 where: short stacking energy: -235.282 Base-Backbone interact. energy: -0.180 local terms energy: -249.590652 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -627.219229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.219229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.819229 (E_RNA) where: Base-Base interactions energy: -353.308 where: short stacking energy: -185.048 Base-Backbone interact. energy: -0.837 local terms energy: -222.674196 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -554.966266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366266 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -132.668 Base-Backbone interact. energy: -1.776 local terms energy: -202.987794 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -561.355426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.955426 (E_RNA) where: Base-Base interactions energy: -305.342 where: short stacking energy: -159.811 Base-Backbone interact. energy: 1.054 local terms energy: -206.667647 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: -50.400 (S_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: 29 Temperature: 1.250000 Total energy: -480.901078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.901078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.501078 (E_RNA) where: Base-Base interactions energy: -242.901 where: short stacking energy: -130.740 Base-Backbone interact. energy: 4.858 local terms energy: -192.458150 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -447.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.548636 (E_RNA) where: Base-Base interactions energy: -263.619 where: short stacking energy: -125.053 Base-Backbone interact. energy: 3.727 local terms energy: -187.656826 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -18.661 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: 29 Temperature: 1.350000 Total energy: -254.636282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.636282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.636282 (E_RNA) where: Base-Base interactions energy: -97.070 where: short stacking energy: -90.116 Base-Backbone interact. energy: 0.762 local terms energy: -158.327688 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: 8.266 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -891.150583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.150583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.750583 (E_RNA) where: Base-Base interactions energy: -557.300 where: short stacking energy: -258.106 Base-Backbone interact. energy: -0.128 local terms energy: -283.322378 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -74.234 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -854.466759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.466759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.466759 (E_RNA) where: Base-Base interactions energy: -557.396 where: short stacking energy: -277.667 Base-Backbone interact. energy: -0.599 local terms energy: -296.471987 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -85.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -742.820060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.820060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.820060 (E_RNA) where: Base-Base interactions energy: -487.883 where: short stacking energy: -233.748 Base-Backbone interact. energy: -0.014 local terms energy: -254.922978 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -760.223773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.223773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.223773 (E_RNA) where: Base-Base interactions energy: -489.700 where: short stacking energy: -217.103 Base-Backbone interact. energy: -1.130 local terms energy: -269.393970 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -619.336583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.336583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736583 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -184.902 Base-Backbone interact. energy: -1.070 local terms energy: -226.148138 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -573.734768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.334768 (E_RNA) where: Base-Base interactions energy: -323.343 where: short stacking energy: -155.900 Base-Backbone interact. energy: -1.946 local terms energy: -198.045787 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: -50.400 (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: 30 Temperature: 1.200000 Total energy: -555.022869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.622869 (E_RNA) where: Base-Base interactions energy: -299.593 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.116 local terms energy: -204.914036 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: -50.400 (S_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: 30 Temperature: 1.250000 Total energy: -484.629897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.629897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.229897 (E_RNA) where: Base-Base interactions energy: -233.069 where: short stacking energy: -123.271 Base-Backbone interact. energy: -1.148 local terms energy: -200.013603 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -391.756454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.756454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.756454 (E_RNA) where: Base-Base interactions energy: -216.898 where: short stacking energy: -104.689 Base-Backbone interact. energy: -0.385 local terms energy: -174.473114 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -15.241 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: 30 Temperature: 1.350000 Total energy: -237.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.007816 (E_RNA) where: Base-Base interactions energy: -78.414 where: short stacking energy: -74.893 Base-Backbone interact. energy: 1.353 local terms energy: -159.946997 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -3.647 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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -918.763180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.763180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.363180 (E_RNA) where: Base-Base interactions energy: -577.254 where: short stacking energy: -283.772 Base-Backbone interact. energy: -2.457 local terms energy: -288.652437 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -85.790 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -861.537962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.537962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.537962 (E_RNA) where: Base-Base interactions energy: -568.064 where: short stacking energy: -272.909 Base-Backbone interact. energy: -0.959 local terms energy: -292.514912 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -88.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -756.776807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.776807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.776807 (E_RNA) where: Base-Base interactions energy: -495.494 where: short stacking energy: -256.463 Base-Backbone interact. energy: -1.117 local terms energy: -260.165831 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -736.806764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.806764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.806764 (E_RNA) where: Base-Base interactions energy: -484.277 where: short stacking energy: -230.256 Base-Backbone interact. energy: -0.774 local terms energy: -251.755993 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -71.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -657.357923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.357923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957923 (E_RNA) where: Base-Base interactions energy: -381.848 where: short stacking energy: -200.825 Base-Backbone interact. energy: -1.230 local terms energy: -223.879128 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -625.920107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.920107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520107 (E_RNA) where: Base-Base interactions energy: -351.380 where: short stacking energy: -157.829 Base-Backbone interact. energy: -1.464 local terms energy: -222.676164 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: -50.400 (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: 31 Temperature: 1.200000 Total energy: -549.567961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.567961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.167961 (E_RNA) where: Base-Base interactions energy: -295.588 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.475 local terms energy: -203.104227 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: -50.400 (S_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: 31 Temperature: 1.250000 Total energy: -508.170750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.170750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.770750 (E_RNA) where: Base-Base interactions energy: -272.690 where: short stacking energy: -125.138 Base-Backbone interact. energy: 0.178 local terms energy: -185.258619 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -387.623688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.623688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.623688 (E_RNA) where: Base-Base interactions energy: -215.796 where: short stacking energy: -108.169 Base-Backbone interact. energy: 1.316 local terms energy: -173.143911 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -10.358 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: 31 Temperature: 1.350000 Total energy: -229.147473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.147473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.147473 (E_RNA) where: Base-Base interactions energy: -91.083 where: short stacking energy: -62.657 Base-Backbone interact. energy: 1.596 local terms energy: -139.660254 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: 2.383 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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -923.841728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.841728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.241728 (E_RNA) where: Base-Base interactions energy: -577.622 where: short stacking energy: -279.405 Base-Backbone interact. energy: 0.363 local terms energy: -297.982973 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -82.168 Dist. restrs. and SS energy: -48.600 (S_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: -869.448351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.448351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.448351 (E_RNA) where: Base-Base interactions energy: -570.835 where: short stacking energy: -285.906 Base-Backbone interact. energy: -1.864 local terms energy: -296.748937 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -90.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -769.725671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.725671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.725671 (E_RNA) where: Base-Base interactions energy: -484.824 where: short stacking energy: -237.606 Base-Backbone interact. energy: -1.459 local terms energy: -283.442932 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -77.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -743.479872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.479872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.479872 (E_RNA) where: Base-Base interactions energy: -482.675 where: short stacking energy: -232.084 Base-Backbone interact. energy: -0.107 local terms energy: -260.698217 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -661.813624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.813624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.413624 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -169.415 Base-Backbone interact. energy: -1.638 local terms energy: -227.893509 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -610.406378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.406378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006378 (E_RNA) where: Base-Base interactions energy: -350.755 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.865 local terms energy: -208.386429 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: -50.400 (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: 32 Temperature: 1.200000 Total energy: -518.756700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.756700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.956700 (E_RNA) where: Base-Base interactions energy: -282.974 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.280 local terms energy: -188.702081 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -493.157513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.557513 (E_RNA) where: Base-Base interactions energy: -260.973 where: short stacking energy: -116.167 Base-Backbone interact. energy: 0.055 local terms energy: -183.640165 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -322.235625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.235625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.235625 (E_RNA) where: Base-Base interactions energy: -151.343 where: short stacking energy: -91.513 Base-Backbone interact. energy: 2.172 local terms energy: -173.064290 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -2.413 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: 32 Temperature: 1.350000 Total energy: -362.322009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.322009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.322009 (E_RNA) where: Base-Base interactions energy: -163.348 where: short stacking energy: -77.541 Base-Backbone interact. energy: -0.718 local terms energy: -153.255943 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: -45.000 (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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -900.117728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.117728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.717728 (E_RNA) where: Base-Base interactions energy: -554.951 where: short stacking energy: -286.830 Base-Backbone interact. energy: -0.297 local terms energy: -294.469756 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -61.555 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -864.848357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.848357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.848357 (E_RNA) where: Base-Base interactions energy: -569.097 where: short stacking energy: -270.558 Base-Backbone interact. energy: -0.320 local terms energy: -295.431498 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -80.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -759.855479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.855479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.855479 (E_RNA) where: Base-Base interactions energy: -481.374 where: short stacking energy: -224.649 Base-Backbone interact. energy: 0.352 local terms energy: -278.833623 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -761.599224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.599224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.599224 (E_RNA) where: Base-Base interactions energy: -522.541 where: short stacking energy: -221.410 Base-Backbone interact. energy: -2.323 local terms energy: -236.735529 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -628.251261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.251261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651261 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -193.985 Base-Backbone interact. energy: -0.368 local terms energy: -215.408292 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -652.914648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.914648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314648 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -184.816 Base-Backbone interact. energy: 0.308 local terms energy: -214.216561 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -578.375404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.975404 (E_RNA) where: Base-Base interactions energy: -323.868 where: short stacking energy: -140.289 Base-Backbone interact. energy: 0.880 local terms energy: -204.986973 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: -50.400 (S_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: 33 Temperature: 1.250000 Total energy: -463.247293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.247293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.847293 (E_RNA) where: Base-Base interactions energy: -240.362 where: short stacking energy: -119.330 Base-Backbone interact. energy: 3.687 local terms energy: -176.172948 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -325.637767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.637767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.637767 (E_RNA) where: Base-Base interactions energy: -173.996 where: short stacking energy: -108.953 Base-Backbone interact. energy: 0.497 local terms energy: -152.138913 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -9.366 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: 33 Temperature: 1.350000 Total energy: -448.802877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.402877 (E_RNA) where: Base-Base interactions energy: -227.884 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.360 local terms energy: -170.159146 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -870.244702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.244702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.244702 (E_RNA) where: Base-Base interactions energy: -570.919 where: short stacking energy: -265.925 Base-Backbone interact. energy: -0.945 local terms energy: -298.381440 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -80.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -868.515027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.515027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.115027 (E_RNA) where: Base-Base interactions energy: -529.453 where: short stacking energy: -267.790 Base-Backbone interact. energy: 0.372 local terms energy: -289.033551 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -79.119 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -760.070258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.070258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.070258 (E_RNA) where: Base-Base interactions energy: -493.631 where: short stacking energy: -248.821 Base-Backbone interact. energy: -0.618 local terms energy: -265.821624 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -69.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -754.902922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.902922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.902922 (E_RNA) where: Base-Base interactions energy: -494.156 where: short stacking energy: -239.489 Base-Backbone interact. energy: -4.892 local terms energy: -255.855421 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -74.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -662.403063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.403063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.003063 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -206.614 Base-Backbone interact. energy: -0.627 local terms energy: -221.873939 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -590.936871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536871 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -153.061 Base-Backbone interact. energy: -2.861 local terms energy: -215.892014 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -495.887728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.887728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.487728 (E_RNA) where: Base-Base interactions energy: -264.827 where: short stacking energy: -141.335 Base-Backbone interact. energy: -1.768 local terms energy: -178.892754 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: -50.400 (S_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: 34 Temperature: 1.250000 Total energy: -530.869056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.869056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.269056 (E_RNA) where: Base-Base interactions energy: -293.075 where: short stacking energy: -151.826 Base-Backbone interact. energy: 0.819 local terms energy: -190.012804 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -440.314935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.314935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.714935 (E_RNA) where: Base-Base interactions energy: -233.046 where: short stacking energy: -107.542 Base-Backbone interact. energy: -2.445 local terms energy: -156.224108 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -310.870008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.870008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.870008 (E_RNA) where: Base-Base interactions energy: -148.245 where: short stacking energy: -83.520 Base-Backbone interact. energy: -1.639 local terms energy: -160.985805 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -5.007 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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -885.599481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.599481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.599481 (E_RNA) where: Base-Base interactions energy: -586.295 where: short stacking energy: -274.433 Base-Backbone interact. energy: -1.376 local terms energy: -297.928461 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -86.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -866.563380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.563380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.163380 (E_RNA) where: Base-Base interactions energy: -531.863 where: short stacking energy: -256.974 Base-Backbone interact. energy: 3.225 local terms energy: -287.525169 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -794.698919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.698919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.698919 (E_RNA) where: Base-Base interactions energy: -514.329 where: short stacking energy: -244.748 Base-Backbone interact. energy: 0.461 local terms energy: -280.831033 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -80.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -742.446884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.446884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.446884 (E_RNA) where: Base-Base interactions energy: -485.899 where: short stacking energy: -228.989 Base-Backbone interact. energy: 2.697 local terms energy: -259.245486 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -705.083769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.083769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.283769 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -199.138 Base-Backbone interact. energy: -0.028 local terms energy: -240.841375 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -659.344429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.344429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.944429 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -169.135 Base-Backbone interact. energy: -1.616 local terms energy: -241.636688 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -557.213657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.213657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.813657 (E_RNA) where: Base-Base interactions energy: -299.285 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.468 local terms energy: -207.061135 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -463.681632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.681632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.881632 (E_RNA) where: Base-Base interactions energy: -230.791 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.509 local terms energy: -185.580932 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -525.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.164111 (E_RNA) where: Base-Base interactions energy: -290.707 where: short stacking energy: -148.922 Base-Backbone interact. energy: 0.744 local terms energy: -189.201745 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -262.779936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.779936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.779936 (E_RNA) where: Base-Base interactions energy: -127.749 where: short stacking energy: -71.357 Base-Backbone interact. energy: 2.601 local terms energy: -137.631920 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: 7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -884.071928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.071928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.671928 (E_RNA) where: Base-Base interactions energy: -537.252 where: short stacking energy: -253.063 Base-Backbone interact. energy: -0.294 local terms energy: -296.126721 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -861.938636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.938636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.938636 (E_RNA) where: Base-Base interactions energy: -578.662 where: short stacking energy: -280.269 Base-Backbone interact. energy: -0.299 local terms energy: -282.977597 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -89.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -781.198805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.198805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.198805 (E_RNA) where: Base-Base interactions energy: -511.141 where: short stacking energy: -250.714 Base-Backbone interact. energy: 0.756 local terms energy: -270.814286 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -75.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -738.563809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.563809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.763809 (E_RNA) where: Base-Base interactions energy: -495.026 where: short stacking energy: -239.919 Base-Backbone interact. energy: -0.601 local terms energy: -241.137110 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -61.605 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -708.747696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.747696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.947696 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -205.086 Base-Backbone interact. energy: -0.448 local terms energy: -239.547684 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -613.923977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.923977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523977 (E_RNA) where: Base-Base interactions energy: -346.796 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.276 local terms energy: -216.452294 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -574.983589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.583589 (E_RNA) where: Base-Base interactions energy: -313.732 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.797 local terms energy: -210.055193 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -510.781904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.781904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.381904 (E_RNA) where: Base-Base interactions energy: -268.945 where: short stacking energy: -151.702 Base-Backbone interact. energy: 2.459 local terms energy: -193.896288 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -529.165817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765817 (E_RNA) where: Base-Base interactions energy: -266.673 where: short stacking energy: -136.067 Base-Backbone interact. energy: 1.595 local terms energy: -213.688585 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -246.572350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.572350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.572350 (E_RNA) where: Base-Base interactions energy: -96.755 where: short stacking energy: -85.847 Base-Backbone interact. energy: 0.546 local terms energy: -150.363381 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -1.229 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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -904.630435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.630435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.830435 (E_RNA) where: Base-Base interactions energy: -576.613 where: short stacking energy: -262.034 Base-Backbone interact. energy: -0.269 local terms energy: -280.948564 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -79.936 Dist. restrs. and SS energy: -46.800 (S_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: 37 Temperature: 0.950000 Total energy: -866.467348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.467348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.467348 (E_RNA) where: Base-Base interactions energy: -575.294 where: short stacking energy: -288.351 Base-Backbone interact. energy: 0.139 local terms energy: -291.313197 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -85.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -782.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.003219 (E_RNA) where: Base-Base interactions energy: -483.685 where: short stacking energy: -268.031 Base-Backbone interact. energy: -1.995 local terms energy: -296.323321 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -61.108 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -742.355617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.355617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.955617 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -219.764 Base-Backbone interact. energy: -0.021 local terms energy: -258.062588 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -711.473430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.473430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.473430 (E_RNA) where: Base-Base interactions energy: -464.325 where: short stacking energy: -210.211 Base-Backbone interact. energy: -0.520 local terms energy: -246.628519 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -589.436910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036910 (E_RNA) where: Base-Base interactions energy: -328.706 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.769 local terms energy: -209.562187 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -500.504262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.504262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.104262 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -129.186 Base-Backbone interact. energy: -1.965 local terms energy: -199.642500 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: -50.400 (S_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: 37 Temperature: 1.250000 Total energy: -541.959783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.159783 (E_RNA) where: Base-Base interactions energy: -290.029 where: short stacking energy: -131.174 Base-Backbone interact. energy: 0.288 local terms energy: -205.419209 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. 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: -449.608571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.608571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.208571 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -116.555 Base-Backbone interact. energy: 1.627 local terms energy: -177.877287 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -242.652748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.652748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.652748 (E_RNA) where: Base-Base interactions energy: -90.032 where: short stacking energy: -85.007 Base-Backbone interact. energy: 0.033 local terms energy: -152.654236 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -1.022 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -932.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.430515 (E_RNA) where: Base-Base interactions energy: -599.822 where: short stacking energy: -284.778 Base-Backbone interact. energy: -0.318 local terms energy: -283.289623 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: -48.600 (S_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: 38 Temperature: 0.950000 Total energy: -861.456186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.456186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.456186 (E_RNA) where: Base-Base interactions energy: -584.367 where: short stacking energy: -269.882 Base-Backbone interact. energy: -2.707 local terms energy: -274.382217 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -85.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -765.172300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.172300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.172300 (E_RNA) where: Base-Base interactions energy: -498.319 where: short stacking energy: -242.008 Base-Backbone interact. energy: -2.128 local terms energy: -264.725323 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -73.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -699.539615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.539615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.139615 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -206.820 Base-Backbone interact. energy: -0.763 local terms energy: -214.641512 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -698.512668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.512668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.512668 (E_RNA) where: Base-Base interactions energy: -448.968 where: short stacking energy: -208.815 Base-Backbone interact. energy: -0.892 local terms energy: -248.652666 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -640.910186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.910186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510186 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -182.260 Base-Backbone interact. energy: 1.224 local terms energy: -220.832493 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -523.904296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.904296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504296 (E_RNA) where: Base-Base interactions energy: -274.492 where: short stacking energy: -139.834 Base-Backbone interact. energy: -2.237 local terms energy: -196.775517 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: -50.400 (S_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: 38 Temperature: 1.250000 Total energy: -510.062742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.062742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.462742 (E_RNA) where: Base-Base interactions energy: -283.985 where: short stacking energy: -134.307 Base-Backbone interact. energy: -1.190 local terms energy: -176.287360 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -433.228111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.228111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.828111 (E_RNA) where: Base-Base interactions energy: -210.230 where: short stacking energy: -94.191 Base-Backbone interact. energy: 1.768 local terms energy: -174.366392 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -258.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.182237 (E_RNA) where: Base-Base interactions energy: -106.265 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.952 local terms energy: -150.964832 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: 1.685 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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -944.852938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.852938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.452938 (E_RNA) where: Base-Base interactions energy: -602.138 where: short stacking energy: -278.492 Base-Backbone interact. energy: 0.591 local terms energy: -292.905582 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -853.550563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.550563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.550563 (E_RNA) where: Base-Base interactions energy: -568.826 where: short stacking energy: -269.135 Base-Backbone interact. energy: 0.025 local terms energy: -284.749596 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -790.995662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.995662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.995662 (E_RNA) where: Base-Base interactions energy: -512.671 where: short stacking energy: -273.788 Base-Backbone interact. energy: -0.260 local terms energy: -278.064441 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -749.024148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.024148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.624148 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -221.405 Base-Backbone interact. energy: 1.928 local terms energy: -260.459286 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -686.853464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.853464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.853464 (E_RNA) where: Base-Base interactions energy: -445.979 where: short stacking energy: -204.663 Base-Backbone interact. energy: 2.112 local terms energy: -242.986690 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -556.815939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415939 (E_RNA) where: Base-Base interactions energy: -288.971 where: short stacking energy: -152.136 Base-Backbone interact. energy: 0.495 local terms energy: -217.939494 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -524.122039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.122039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.722039 (E_RNA) where: Base-Base interactions energy: -274.114 where: short stacking energy: -145.031 Base-Backbone interact. energy: 0.827 local terms energy: -200.435105 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: -50.400 (S_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: 39 Temperature: 1.250000 Total energy: -509.568086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.568086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.168086 (E_RNA) where: Base-Base interactions energy: -278.760 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.264 local terms energy: -180.144255 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -451.281321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.281321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.881321 (E_RNA) where: Base-Base interactions energy: -216.213 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.279 local terms energy: -184.389257 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -238.791448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.791448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.791448 (E_RNA) where: Base-Base interactions energy: -79.768 where: short stacking energy: -71.465 Base-Backbone interact. energy: 2.469 local terms energy: -161.492496 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -10.366 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -936.433073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.433073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.033073 (E_RNA) where: Base-Base interactions energy: -587.056 where: short stacking energy: -282.874 Base-Backbone interact. energy: -0.379 local terms energy: -298.598385 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -841.135763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.135763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.135763 (E_RNA) where: Base-Base interactions energy: -551.609 where: short stacking energy: -261.328 Base-Backbone interact. energy: -1.084 local terms energy: -288.442811 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -811.999115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.999115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.999115 (E_RNA) where: Base-Base interactions energy: -503.543 where: short stacking energy: -256.989 Base-Backbone interact. energy: -0.251 local terms energy: -308.205408 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -86.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -723.195803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.195803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.795803 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -202.853 Base-Backbone interact. energy: -0.095 local terms energy: -251.927590 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -55.241 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -702.523419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.523419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.523419 (E_RNA) where: Base-Base interactions energy: -454.310 where: short stacking energy: -228.410 Base-Backbone interact. energy: 1.944 local terms energy: -250.157520 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -565.624044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.824044 (E_RNA) where: Base-Base interactions energy: -298.054 where: short stacking energy: -164.144 Base-Backbone interact. energy: -1.099 local terms energy: -219.671422 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: -46.800 (S_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: 40 Temperature: 1.200000 Total energy: -515.014616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.614616 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -153.110 Base-Backbone interact. energy: 1.794 local terms energy: -194.720589 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: -50.400 (S_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: -520.139970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.139970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.739970 (E_RNA) where: Base-Base interactions energy: -287.119 where: short stacking energy: -153.421 Base-Backbone interact. energy: 0.205 local terms energy: -182.825192 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -490.290515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.290515 (E_RNA) where: Base-Base interactions energy: -248.165 where: short stacking energy: -128.248 Base-Backbone interact. energy: 0.489 local terms energy: -197.614741 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -245.088160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.088160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.088160 (E_RNA) where: Base-Base interactions energy: -75.744 where: short stacking energy: -66.500 Base-Backbone interact. energy: -0.384 local terms energy: -168.960460 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: 2.706 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -934.886333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.886333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.486333 (E_RNA) where: Base-Base interactions energy: -596.057 where: short stacking energy: -280.041 Base-Backbone interact. energy: -0.611 local terms energy: -287.818512 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -83.340 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -848.030070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.030070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.030070 (E_RNA) where: Base-Base interactions energy: -568.291 where: short stacking energy: -263.740 Base-Backbone interact. energy: 0.089 local terms energy: -279.827668 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -80.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -780.574205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.574205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.574205 (E_RNA) where: Base-Base interactions energy: -499.869 where: short stacking energy: -242.340 Base-Backbone interact. energy: -1.884 local terms energy: -278.820625 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -734.240851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.240851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.840851 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -218.528 Base-Backbone interact. energy: -0.581 local terms energy: -248.695863 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -681.542805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.542805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.542805 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -208.434 Base-Backbone interact. energy: -0.416 local terms energy: -234.201510 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -580.403988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.803988 (E_RNA) where: Base-Base interactions energy: -316.109 where: short stacking energy: -171.484 Base-Backbone interact. energy: 1.124 local terms energy: -216.819743 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -534.135672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.535672 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -142.323 Base-Backbone interact. energy: 4.498 local terms energy: -183.479848 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -496.555898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.555898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.755898 (E_RNA) where: Base-Base interactions energy: -263.048 where: short stacking energy: -136.046 Base-Backbone interact. energy: 0.832 local terms energy: -187.540142 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. 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: -485.131607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.131607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.531607 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.683 local terms energy: -171.493986 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -258.509019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.509019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.509019 (E_RNA) where: Base-Base interactions energy: -92.269 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.187 local terms energy: -166.053645 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -6.418 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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -935.370256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.370256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.970256 (E_RNA) where: Base-Base interactions energy: -594.670 where: short stacking energy: -269.625 Base-Backbone interact. energy: -0.227 local terms energy: -290.073051 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -81.821 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -846.400028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.400028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.400028 (E_RNA) where: Base-Base interactions energy: -560.611 where: short stacking energy: -245.540 Base-Backbone interact. energy: 0.381 local terms energy: -286.170351 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -802.932058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.932058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.532058 (E_RNA) where: Base-Base interactions energy: -487.641 where: short stacking energy: -238.925 Base-Backbone interact. energy: -0.033 local terms energy: -264.858827 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -794.241456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.241456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.241456 (E_RNA) where: Base-Base interactions energy: -507.119 where: short stacking energy: -264.181 Base-Backbone interact. energy: -0.442 local terms energy: -286.680777 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -665.894523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.894523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.894523 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -202.546 Base-Backbone interact. energy: -1.162 local terms energy: -221.390390 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: -9.000 (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: 42 Temperature: 1.150000 Total energy: -560.824678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.824678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.224678 (E_RNA) where: Base-Base interactions energy: -300.041 where: short stacking energy: -146.125 Base-Backbone interact. energy: -1.235 local terms energy: -210.948500 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -518.736224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.736224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.136224 (E_RNA) where: Base-Base interactions energy: -274.675 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.673 local terms energy: -194.787982 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -462.724408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.724408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.124408 (E_RNA) where: Base-Base interactions energy: -240.057 where: short stacking energy: -116.801 Base-Backbone interact. energy: -1.249 local terms energy: -172.817881 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -493.175490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.175490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.575490 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -148.948 Base-Backbone interact. energy: 2.070 local terms energy: -184.320334 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -241.876072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.876072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.876072 (E_RNA) where: Base-Base interactions energy: -81.766 where: short stacking energy: -70.741 Base-Backbone interact. energy: -0.936 local terms energy: -159.174203 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: 2.464 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -933.487527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.487527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.087527 (E_RNA) where: Base-Base interactions energy: -587.715 where: short stacking energy: -270.740 Base-Backbone interact. energy: 2.784 local terms energy: -298.156578 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -861.996453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.996453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.996453 (E_RNA) where: Base-Base interactions energy: -572.497 where: short stacking energy: -262.843 Base-Backbone interact. energy: -0.684 local terms energy: -288.815587 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -83.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -796.546080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.546080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.146080 (E_RNA) where: Base-Base interactions energy: -486.698 where: short stacking energy: -258.854 Base-Backbone interact. energy: 0.809 local terms energy: -260.257553 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -73.176 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -812.348106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.348106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.348106 (E_RNA) where: Base-Base interactions energy: -523.655 where: short stacking energy: -252.690 Base-Backbone interact. energy: -1.878 local terms energy: -286.814895 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -658.354076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.354076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.754076 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -201.370 Base-Backbone interact. energy: -1.139 local terms energy: -235.768249 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: -3.600 (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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -545.538106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.538106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938106 (E_RNA) where: Base-Base interactions energy: -298.666 where: short stacking energy: -163.031 Base-Backbone interact. energy: 1.154 local terms energy: -199.426795 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -502.575416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.575416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.975416 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.485 local terms energy: -186.638237 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: -48.600 (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: 43 Temperature: 1.250000 Total energy: -546.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.359659 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.047 local terms energy: -190.795149 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -452.517791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.517791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.917791 (E_RNA) where: Base-Base interactions energy: -234.075 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.718 local terms energy: -169.125618 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -231.737301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.737301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.737301 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -54.704 Base-Backbone interact. energy: -0.894 local terms energy: -167.995824 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: 3.317 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: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -930.990622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.990622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.590622 (E_RNA) where: Base-Base interactions energy: -598.127 where: short stacking energy: -267.202 Base-Backbone interact. energy: -0.673 local terms energy: -281.790766 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -861.158433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.158433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.158433 (E_RNA) where: Base-Base interactions energy: -575.342 where: short stacking energy: -267.901 Base-Backbone interact. energy: -0.625 local terms energy: -285.192270 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -76.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -808.816905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.816905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.816905 (E_RNA) where: Base-Base interactions energy: -524.289 where: short stacking energy: -241.865 Base-Backbone interact. energy: -0.460 local terms energy: -284.067149 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -69.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -763.514694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.514694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.914694 (E_RNA) where: Base-Base interactions energy: -459.833 where: short stacking energy: -229.639 Base-Backbone interact. energy: -0.417 local terms energy: -254.665312 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -633.770380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.770380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.770380 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -172.930 Base-Backbone interact. energy: -2.042 local terms energy: -225.577588 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -551.832319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432319 (E_RNA) where: Base-Base interactions energy: -294.244 where: short stacking energy: -146.653 Base-Backbone interact. energy: -1.976 local terms energy: -205.212217 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -540.977594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.977594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.177594 (E_RNA) where: Base-Base interactions energy: -285.997 where: short stacking energy: -137.659 Base-Backbone interact. energy: -1.449 local terms energy: -206.731535 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -480.406750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.406750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.006750 (E_RNA) where: Base-Base interactions energy: -248.008 where: short stacking energy: -124.981 Base-Backbone interact. energy: -1.083 local terms energy: -180.915721 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -438.586213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.586213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.786213 (E_RNA) where: Base-Base interactions energy: -214.297 where: short stacking energy: -107.584 Base-Backbone interact. energy: -0.086 local terms energy: -177.402951 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -265.368599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.368599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.368599 (E_RNA) where: Base-Base interactions energy: -102.306 where: short stacking energy: -73.555 Base-Backbone interact. energy: -0.653 local terms energy: -162.408891 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -10.896 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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -926.719068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.719068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.319068 (E_RNA) where: Base-Base interactions energy: -575.105 where: short stacking energy: -266.266 Base-Backbone interact. energy: -0.411 local terms energy: -300.802963 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -868.838652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.838652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.838652 (E_RNA) where: Base-Base interactions energy: -569.597 where: short stacking energy: -282.977 Base-Backbone interact. energy: -0.781 local terms energy: -298.461135 where: bonds (distance) C4'-P energy: -59.658 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -91.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -812.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.090998 (E_RNA) where: Base-Base interactions energy: -523.162 where: short stacking energy: -277.615 Base-Backbone interact. energy: -0.260 local terms energy: -288.668946 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -82.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -770.657755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.657755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.257755 (E_RNA) where: Base-Base interactions energy: -470.167 where: short stacking energy: -229.570 Base-Backbone interact. energy: -0.123 local terms energy: -249.967987 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -694.203925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.203925 (E_RNA) where: Base-Base interactions energy: -448.593 where: short stacking energy: -198.839 Base-Backbone interact. energy: -1.924 local terms energy: -243.687277 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -580.404485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.004485 (E_RNA) where: Base-Base interactions energy: -297.990 where: short stacking energy: -173.149 Base-Backbone interact. energy: 0.964 local terms energy: -232.978540 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -558.131291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.531291 (E_RNA) where: Base-Base interactions energy: -298.902 where: short stacking energy: -153.126 Base-Backbone interact. energy: -1.419 local terms energy: -209.210998 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -448.432827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.432827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.832827 (E_RNA) where: Base-Base interactions energy: -229.161 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.652 local terms energy: -170.019482 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -444.993829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.993829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.593829 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -105.827 Base-Backbone interact. energy: -2.351 local terms energy: -160.735915 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -219.054005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.054005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.054005 (E_RNA) where: Base-Base interactions energy: -65.098 where: short stacking energy: -49.265 Base-Backbone interact. energy: -0.068 local terms energy: -153.888540 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: 13.208 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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -951.089473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.689473 (E_RNA) where: Base-Base interactions energy: -608.475 where: short stacking energy: -271.294 Base-Backbone interact. energy: -0.746 local terms energy: -291.468078 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -84.581 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -856.585072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.585072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.585072 (E_RNA) where: Base-Base interactions energy: -579.855 where: short stacking energy: -281.593 Base-Backbone interact. energy: -1.929 local terms energy: -274.801329 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -94.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -811.978108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.978108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.578108 (E_RNA) where: Base-Base interactions energy: -487.389 where: short stacking energy: -236.080 Base-Backbone interact. energy: -0.505 local terms energy: -273.683914 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -67.798 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -781.753244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.753244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.753244 (E_RNA) where: Base-Base interactions energy: -505.033 where: short stacking energy: -240.398 Base-Backbone interact. energy: -0.468 local terms energy: -276.252103 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -84.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -678.572830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.572830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.572830 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -213.117 Base-Backbone interact. energy: 1.931 local terms energy: -244.028230 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -585.303570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903570 (E_RNA) where: Base-Base interactions energy: -326.780 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.996 local terms energy: -207.128347 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -507.174087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.774087 (E_RNA) where: Base-Base interactions energy: -256.031 where: short stacking energy: -108.204 Base-Backbone interact. energy: 1.342 local terms energy: -202.084920 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: -50.400 (S_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: 46 Temperature: 1.250000 Total energy: -464.282818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.282818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.482818 (E_RNA) where: Base-Base interactions energy: -236.776 where: short stacking energy: -126.068 Base-Backbone interact. energy: 0.710 local terms energy: -181.417120 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -442.035465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.035465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.435465 (E_RNA) where: Base-Base interactions energy: -221.026 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.227 local terms energy: -172.182727 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -228.160841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.160841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.160841 (E_RNA) where: Base-Base interactions energy: -73.041 where: short stacking energy: -70.045 Base-Backbone interact. energy: 2.255 local terms energy: -157.375609 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: 3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -961.725654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.725654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.325654 (E_RNA) where: Base-Base interactions energy: -605.743 where: short stacking energy: -283.087 Base-Backbone interact. energy: -1.088 local terms energy: -304.494941 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -88.179 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -849.804327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.804327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.804327 (E_RNA) where: Base-Base interactions energy: -577.917 where: short stacking energy: -269.293 Base-Backbone interact. energy: 0.228 local terms energy: -272.115409 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -86.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -810.754324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.754324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.154324 (E_RNA) where: Base-Base interactions energy: -486.770 where: short stacking energy: -237.205 Base-Backbone interact. energy: -1.020 local terms energy: -274.364565 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: -48.600 (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: 47 Temperature: 1.050000 Total energy: -777.409746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.409746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.409746 (E_RNA) where: Base-Base interactions energy: -500.963 where: short stacking energy: -247.537 Base-Backbone interact. energy: -0.132 local terms energy: -276.314040 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -676.801423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.801423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.801423 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -192.270 Base-Backbone interact. energy: -0.311 local terms energy: -260.163647 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -557.353040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.353040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.953040 (E_RNA) where: Base-Base interactions energy: -281.064 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.738 local terms energy: -225.150885 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -486.189203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.189203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.589203 (E_RNA) where: Base-Base interactions energy: -230.432 where: short stacking energy: -129.695 Base-Backbone interact. energy: 1.074 local terms energy: -208.231214 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -465.815317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.815317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.415317 (E_RNA) where: Base-Base interactions energy: -236.389 where: short stacking energy: -123.977 Base-Backbone interact. energy: -1.182 local terms energy: -177.844227 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -459.290574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.890574 (E_RNA) where: Base-Base interactions energy: -226.236 where: short stacking energy: -124.663 Base-Backbone interact. energy: 2.629 local terms energy: -185.283514 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -230.664653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.664653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.664653 (E_RNA) where: Base-Base interactions energy: -75.535 where: short stacking energy: -59.418 Base-Backbone interact. energy: 2.268 local terms energy: -157.398117 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: 4.230 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: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -960.252499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.252499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.852499 (E_RNA) where: Base-Base interactions energy: -623.826 where: short stacking energy: -286.700 Base-Backbone interact. energy: -0.625 local terms energy: -285.401504 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -85.551 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -844.550909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.550909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.550909 (E_RNA) where: Base-Base interactions energy: -552.160 where: short stacking energy: -258.250 Base-Backbone interact. energy: -0.450 local terms energy: -291.940889 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -90.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -822.967338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.967338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.567338 (E_RNA) where: Base-Base interactions energy: -494.742 where: short stacking energy: -242.802 Base-Backbone interact. energy: -1.508 local terms energy: -276.317920 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -66.614 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -770.038901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.038901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.038901 (E_RNA) where: Base-Base interactions energy: -511.509 where: short stacking energy: -246.368 Base-Backbone interact. energy: 0.718 local terms energy: -259.247534 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -73.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -642.559693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.559693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.559693 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -198.502 Base-Backbone interact. energy: -1.053 local terms energy: -213.746881 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -564.443506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.043506 (E_RNA) where: Base-Base interactions energy: -308.129 where: short stacking energy: -163.139 Base-Backbone interact. energy: 2.262 local terms energy: -208.176664 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: -50.400 (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: 48 Temperature: 1.200000 Total energy: -502.068049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.068049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.468049 (E_RNA) where: Base-Base interactions energy: -259.805 where: short stacking energy: -144.189 Base-Backbone interact. energy: -1.066 local terms energy: -192.597214 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -485.967205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.967205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.567205 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.969 local terms energy: -171.479713 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -427.183441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.183441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.783441 (E_RNA) where: Base-Base interactions energy: -198.088 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.502 local terms energy: -178.193789 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -234.540240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.540240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.540240 (E_RNA) where: Base-Base interactions energy: -85.372 where: short stacking energy: -82.695 Base-Backbone interact. energy: -1.623 local terms energy: -147.545424 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: 5.230 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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -961.559901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.559901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.159901 (E_RNA) where: Base-Base interactions energy: -615.545 where: short stacking energy: -271.363 Base-Backbone interact. energy: -0.839 local terms energy: -294.775829 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -85.176 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -853.937773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.937773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.937773 (E_RNA) where: Base-Base interactions energy: -565.904 where: short stacking energy: -278.171 Base-Backbone interact. energy: -0.673 local terms energy: -287.360424 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -824.461379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.461379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.061379 (E_RNA) where: Base-Base interactions energy: -508.897 where: short stacking energy: -244.415 Base-Backbone interact. energy: 0.083 local terms energy: -265.246813 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -801.784239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.784239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.784239 (E_RNA) where: Base-Base interactions energy: -528.872 where: short stacking energy: -270.586 Base-Backbone interact. energy: 0.036 local terms energy: -272.948997 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -77.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -624.684305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.684305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.684305 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -187.205 Base-Backbone interact. energy: -0.673 local terms energy: -235.451089 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -573.522698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.522698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122698 (E_RNA) where: Base-Base interactions energy: -304.636 where: short stacking energy: -144.426 Base-Backbone interact. energy: -1.146 local terms energy: -217.341418 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: -50.400 (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: 49 Temperature: 1.200000 Total energy: -510.285951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.285951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.885951 (E_RNA) where: Base-Base interactions energy: -257.321 where: short stacking energy: -128.816 Base-Backbone interact. energy: -1.796 local terms energy: -200.768187 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -497.164377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.164377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.564377 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -128.472 Base-Backbone interact. energy: -0.545 local terms energy: -190.679464 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -450.299888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.299888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.699888 (E_RNA) where: Base-Base interactions energy: -220.992 where: short stacking energy: -114.263 Base-Backbone interact. energy: -1.235 local terms energy: -179.472383 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -234.134240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.134240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.134240 (E_RNA) where: Base-Base interactions energy: -71.651 where: short stacking energy: -64.749 Base-Backbone interact. energy: 1.384 local terms energy: -163.868198 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: 8.505 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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -967.607628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.607628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.207628 (E_RNA) where: Base-Base interactions energy: -619.628 where: short stacking energy: -270.042 Base-Backbone interact. energy: -0.113 local terms energy: -297.467077 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -83.502 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -867.661703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.661703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.661703 (E_RNA) where: Base-Base interactions energy: -575.137 where: short stacking energy: -262.791 Base-Backbone interact. energy: -0.758 local terms energy: -291.766087 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -83.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -827.374594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.374594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.974594 (E_RNA) where: Base-Base interactions energy: -504.230 where: short stacking energy: -229.563 Base-Backbone interact. energy: -1.446 local terms energy: -271.298982 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -767.136325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.136325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.136325 (E_RNA) where: Base-Base interactions energy: -509.276 where: short stacking energy: -250.388 Base-Backbone interact. energy: -0.791 local terms energy: -257.068889 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -615.528053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.528053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.528053 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -175.659 Base-Backbone interact. energy: -0.684 local terms energy: -219.216074 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -581.819057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.819057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.219057 (E_RNA) where: Base-Base interactions energy: -329.753 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.584 local terms energy: -202.882252 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -470.689448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.689448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.089448 (E_RNA) where: Base-Base interactions energy: -216.134 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.672 local terms energy: -205.283780 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -495.473904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.473904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.073904 (E_RNA) where: Base-Base interactions energy: -250.533 where: short stacking energy: -138.853 Base-Backbone interact. energy: -1.992 local terms energy: -192.549330 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -421.284368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.284368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.884368 (E_RNA) where: Base-Base interactions energy: -208.730 where: short stacking energy: -122.696 Base-Backbone interact. energy: 0.232 local terms energy: -162.385779 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -252.535563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.535563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.535563 (E_RNA) where: Base-Base interactions energy: -94.669 where: short stacking energy: -78.825 Base-Backbone interact. energy: 1.077 local terms energy: -158.942934 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -3.982 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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -966.970703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.970703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.570703 (E_RNA) where: Base-Base interactions energy: -616.892 where: short stacking energy: -282.807 Base-Backbone interact. energy: 1.129 local terms energy: -300.808055 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -88.170 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -854.181465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.181465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.181465 (E_RNA) where: Base-Base interactions energy: -561.891 where: short stacking energy: -268.254 Base-Backbone interact. energy: -0.465 local terms energy: -291.825983 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -796.103668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.103668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.703668 (E_RNA) where: Base-Base interactions energy: -494.209 where: short stacking energy: -240.812 Base-Backbone interact. energy: 0.162 local terms energy: -251.657402 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -813.447026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.447026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.447026 (E_RNA) where: Base-Base interactions energy: -529.283 where: short stacking energy: -271.846 Base-Backbone interact. energy: -0.753 local terms energy: -283.410314 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -84.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -608.837878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.837878 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -166.214 Base-Backbone interact. energy: 0.912 local terms energy: -216.928714 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -34.159 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: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -582.181280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.781280 (E_RNA) where: Base-Base interactions energy: -325.512 where: short stacking energy: -162.393 Base-Backbone interact. energy: 0.793 local terms energy: -207.062219 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: -50.400 (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: 51 Temperature: 1.200000 Total energy: -479.294518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.294518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.694518 (E_RNA) where: Base-Base interactions energy: -236.699 where: short stacking energy: -126.241 Base-Backbone interact. energy: -1.344 local terms energy: -192.651941 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -481.316276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.316276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.916276 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -127.314 Base-Backbone interact. energy: -1.842 local terms energy: -178.545926 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -459.389377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.989377 (E_RNA) where: Base-Base interactions energy: -226.558 where: short stacking energy: -125.879 Base-Backbone interact. energy: -0.321 local terms energy: -182.111064 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -242.366689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.366689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.366689 (E_RNA) where: Base-Base interactions energy: -85.575 where: short stacking energy: -77.975 Base-Backbone interact. energy: -0.788 local terms energy: -156.003147 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -6.745 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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -948.316279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.316279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.916279 (E_RNA) where: Base-Base interactions energy: -601.355 where: short stacking energy: -282.927 Base-Backbone interact. energy: -1.459 local terms energy: -295.101811 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -63.533 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -857.634557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.634557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.634557 (E_RNA) where: Base-Base interactions energy: -577.927 where: short stacking energy: -273.133 Base-Backbone interact. energy: -0.103 local terms energy: -279.604715 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -840.521485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.521485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.121485 (E_RNA) where: Base-Base interactions energy: -527.510 where: short stacking energy: -247.871 Base-Backbone interact. energy: 1.750 local terms energy: -264.361158 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -776.183978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.183978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.183978 (E_RNA) where: Base-Base interactions energy: -493.215 where: short stacking energy: -243.187 Base-Backbone interact. energy: 0.176 local terms energy: -283.144437 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -76.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -627.277125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.277125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877125 (E_RNA) where: Base-Base interactions energy: -362.850 where: short stacking energy: -169.446 Base-Backbone interact. energy: -1.516 local terms energy: -212.510691 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -587.819040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.819040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819040 (E_RNA) where: Base-Base interactions energy: -357.655 where: short stacking energy: -173.130 Base-Backbone interact. energy: 4.119 local terms energy: -234.283314 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -46.021 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -519.495320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.495320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.095320 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -135.215 Base-Backbone interact. energy: 3.214 local terms energy: -201.796240 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -511.845936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.845936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.445936 (E_RNA) where: Base-Base interactions energy: -275.152 where: short stacking energy: -141.537 Base-Backbone interact. energy: 5.849 local terms energy: -192.142855 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -445.406407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.406407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.006407 (E_RNA) where: Base-Base interactions energy: -209.832 where: short stacking energy: -115.217 Base-Backbone interact. energy: -1.145 local terms energy: -184.029265 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -236.629900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.629900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.629900 (E_RNA) where: Base-Base interactions energy: -88.463 where: short stacking energy: -68.979 Base-Backbone interact. energy: -0.332 local terms energy: -147.835239 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -5.185 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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -969.164243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.164243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.764243 (E_RNA) where: Base-Base interactions energy: -616.998 where: short stacking energy: -291.627 Base-Backbone interact. energy: -1.383 local terms energy: -300.383390 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -85.576 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -843.797616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.797616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.797616 (E_RNA) where: Base-Base interactions energy: -551.001 where: short stacking energy: -264.618 Base-Backbone interact. energy: -1.147 local terms energy: -291.648975 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -83.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -814.554430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.554430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.154430 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -240.605 Base-Backbone interact. energy: -0.654 local terms energy: -269.523877 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -72.872 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -781.119039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.119039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.119039 (E_RNA) where: Base-Base interactions energy: -509.491 where: short stacking energy: -242.866 Base-Backbone interact. energy: -0.170 local terms energy: -271.457533 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -658.644502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.644502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.244502 (E_RNA) where: Base-Base interactions energy: -387.743 where: short stacking energy: -180.870 Base-Backbone interact. energy: -0.561 local terms energy: -219.940610 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -616.457582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.457582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.657582 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -182.400 Base-Backbone interact. energy: -0.513 local terms energy: -226.809097 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -46.107 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -537.048400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.448400 (E_RNA) where: Base-Base interactions energy: -288.986 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.995 local terms energy: -198.467314 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -474.979694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.379694 (E_RNA) where: Base-Base interactions energy: -242.969 where: short stacking energy: -121.115 Base-Backbone interact. energy: -0.996 local terms energy: -182.415324 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -479.208371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.208371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.808371 (E_RNA) where: Base-Base interactions energy: -232.969 where: short stacking energy: -115.749 Base-Backbone interact. energy: -1.446 local terms energy: -194.392690 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -244.260438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.260438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.260438 (E_RNA) where: Base-Base interactions energy: -87.202 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.958 local terms energy: -156.100000 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: 4.879 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: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -970.111855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.111855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.711855 (E_RNA) where: Base-Base interactions energy: -619.601 where: short stacking energy: -287.535 Base-Backbone interact. energy: 1.355 local terms energy: -301.466094 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -845.362125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.362125 (E_RNA) where: Base-Base interactions energy: -561.741 where: short stacking energy: -292.702 Base-Backbone interact. energy: -1.000 local terms energy: -282.621918 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -808.842339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.842339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.442339 (E_RNA) where: Base-Base interactions energy: -485.612 where: short stacking energy: -218.955 Base-Backbone interact. energy: -0.524 local terms energy: -272.306256 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -63.782 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -807.928563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.928563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.928563 (E_RNA) where: Base-Base interactions energy: -535.722 where: short stacking energy: -245.891 Base-Backbone interact. energy: 1.485 local terms energy: -273.691659 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -662.355397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.355397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.755397 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -203.335 Base-Backbone interact. energy: -1.764 local terms energy: -229.993136 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: -3.600 (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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -617.382691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.382691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.782691 (E_RNA) where: Base-Base interactions energy: -359.463 where: short stacking energy: -174.269 Base-Backbone interact. energy: 0.291 local terms energy: -209.610772 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -513.424373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.824373 (E_RNA) where: Base-Base interactions energy: -277.873 where: short stacking energy: -138.307 Base-Backbone interact. energy: 1.051 local terms energy: -188.002846 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -481.833300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.833300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.433300 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.333 local terms energy: -185.834878 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -452.299255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.299255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.699255 (E_RNA) where: Base-Base interactions energy: -218.955 where: short stacking energy: -90.401 Base-Backbone interact. energy: -1.583 local terms energy: -183.160965 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -248.898596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.898596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.898596 (E_RNA) where: Base-Base interactions energy: -87.676 where: short stacking energy: -68.936 Base-Backbone interact. energy: -0.762 local terms energy: -160.459985 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -3.709 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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -949.438716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.038716 (E_RNA) where: Base-Base interactions energy: -608.960 where: short stacking energy: -276.554 Base-Backbone interact. energy: -1.745 local terms energy: -288.334273 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -885.431260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.431260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.431260 (E_RNA) where: Base-Base interactions energy: -594.370 where: short stacking energy: -297.679 Base-Backbone interact. energy: -0.400 local terms energy: -290.660954 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -90.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -802.303232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.303232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.703232 (E_RNA) where: Base-Base interactions energy: -495.236 where: short stacking energy: -224.743 Base-Backbone interact. energy: 0.076 local terms energy: -258.542960 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: -48.600 (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: 55 Temperature: 1.050000 Total energy: -776.070363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.070363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.070363 (E_RNA) where: Base-Base interactions energy: -525.772 where: short stacking energy: -241.330 Base-Backbone interact. energy: -1.094 local terms energy: -249.204235 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -655.080104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.080104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.280104 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -198.651 Base-Backbone interact. energy: 1.268 local terms energy: -234.314578 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -59.386 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -578.956553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556553 (E_RNA) where: Base-Base interactions energy: -315.996 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.997 local terms energy: -211.563351 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -504.243524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.243524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.843524 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -122.861 Base-Backbone interact. energy: -2.291 local terms energy: -201.846397 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -454.896975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.896975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.896975 (E_RNA) where: Base-Base interactions energy: -228.122 where: short stacking energy: -104.948 Base-Backbone interact. energy: -1.013 local terms energy: -180.762158 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -435.141249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.141249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.541249 (E_RNA) where: Base-Base interactions energy: -217.896 where: short stacking energy: -116.876 Base-Backbone interact. energy: -1.165 local terms energy: -167.480188 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -310.337902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.337902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.737902 (E_RNA) where: Base-Base interactions energy: -129.049 where: short stacking energy: -89.938 Base-Backbone interact. energy: 2.041 local terms energy: -161.729466 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -955.213854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.213854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.813854 (E_RNA) where: Base-Base interactions energy: -611.788 where: short stacking energy: -286.640 Base-Backbone interact. energy: 1.014 local terms energy: -294.039849 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -88.273 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -881.104276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.104276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.104276 (E_RNA) where: Base-Base interactions energy: -574.880 where: short stacking energy: -277.088 Base-Backbone interact. energy: 0.419 local terms energy: -306.642889 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -69.894 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -87.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -808.452201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.452201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.052201 (E_RNA) where: Base-Base interactions energy: -490.768 where: short stacking energy: -234.009 Base-Backbone interact. energy: -0.558 local terms energy: -266.725951 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -71.845 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -808.827059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.827059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.827059 (E_RNA) where: Base-Base interactions energy: -548.423 where: short stacking energy: -252.791 Base-Backbone interact. energy: -0.121 local terms energy: -260.283482 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -642.796144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.796144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.196144 (E_RNA) where: Base-Base interactions energy: -380.664 where: short stacking energy: -201.519 Base-Backbone interact. energy: -1.703 local terms energy: -256.829292 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: -3.600 (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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -664.954376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.954376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.354376 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -212.406 Base-Backbone interact. energy: -0.071 local terms energy: -218.142486 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -56.606 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -565.516571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.116571 (E_RNA) where: Base-Base interactions energy: -317.514 where: short stacking energy: -163.130 Base-Backbone interact. energy: 4.571 local terms energy: -202.172948 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -515.979610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.179610 (E_RNA) where: Base-Base interactions energy: -274.154 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.924 local terms energy: -194.101883 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -457.160533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.160533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.760533 (E_RNA) where: Base-Base interactions energy: -214.262 where: short stacking energy: -103.376 Base-Backbone interact. energy: -1.845 local terms energy: -190.653994 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -333.569959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.569959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.569959 (E_RNA) where: Base-Base interactions energy: -126.413 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.826 local terms energy: -170.331666 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -975.927218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.927218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.527218 (E_RNA) where: Base-Base interactions energy: -619.985 where: short stacking energy: -296.355 Base-Backbone interact. energy: -0.540 local terms energy: -305.002161 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -89.347 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -848.706195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.706195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.706195 (E_RNA) where: Base-Base interactions energy: -557.040 where: short stacking energy: -268.925 Base-Backbone interact. energy: -0.466 local terms energy: -291.199603 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -825.036555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.036555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.636555 (E_RNA) where: Base-Base interactions energy: -506.427 where: short stacking energy: -247.380 Base-Backbone interact. energy: -1.090 local terms energy: -267.119220 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -82.396 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -826.111491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.111491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.111491 (E_RNA) where: Base-Base interactions energy: -543.457 where: short stacking energy: -270.900 Base-Backbone interact. energy: -0.939 local terms energy: -281.716146 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -617.886218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.886218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.486218 (E_RNA) where: Base-Base interactions energy: -382.411 where: short stacking energy: -181.856 Base-Backbone interact. energy: -1.477 local terms energy: -228.598472 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -631.166106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.166106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766106 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -164.419 Base-Backbone interact. energy: 1.191 local terms energy: -207.618545 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -550.731031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.331031 (E_RNA) where: Base-Base interactions energy: -306.038 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.470 local terms energy: -193.822933 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -548.265950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.265950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865950 (E_RNA) where: Base-Base interactions energy: -282.557 where: short stacking energy: -138.373 Base-Backbone interact. energy: -1.109 local terms energy: -214.200154 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -433.885254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.885254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.285254 (E_RNA) where: Base-Base interactions energy: -217.346 where: short stacking energy: -123.675 Base-Backbone interact. energy: -0.440 local terms energy: -167.499992 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -359.429151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.429151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.229151 (E_RNA) where: Base-Base interactions energy: -173.379 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.753 local terms energy: -151.097670 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: -34.200 (S_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: 58 Temperature: 0.900000 Total energy: -962.409892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.409892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.009892 (E_RNA) where: Base-Base interactions energy: -608.058 where: short stacking energy: -283.387 Base-Backbone interact. energy: -0.449 local terms energy: -303.503082 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -84.252 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -856.935400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.935400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.935400 (E_RNA) where: Base-Base interactions energy: -560.557 where: short stacking energy: -264.954 Base-Backbone interact. energy: 0.924 local terms energy: -297.302813 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -82.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -827.040756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.040756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.440756 (E_RNA) where: Base-Base interactions energy: -507.354 where: short stacking energy: -238.717 Base-Backbone interact. energy: 0.437 local terms energy: -271.523319 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: -48.600 (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: 58 Temperature: 1.050000 Total energy: -796.966030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.966030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.966030 (E_RNA) where: Base-Base interactions energy: -520.445 where: short stacking energy: -253.274 Base-Backbone interact. energy: -0.924 local terms energy: -275.597419 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -77.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -677.617492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.617492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.217492 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -188.691 Base-Backbone interact. energy: -0.727 local terms energy: -230.232818 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -57.723 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -560.885222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085222 (E_RNA) where: Base-Base interactions energy: -347.353 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.229 local terms energy: -211.503019 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -31.998 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -570.978525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.378525 (E_RNA) where: Base-Base interactions energy: -322.433 where: short stacking energy: -159.656 Base-Backbone interact. energy: 2.359 local terms energy: -202.304378 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -558.915951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515951 (E_RNA) where: Base-Base interactions energy: -323.028 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.599 local terms energy: -184.889022 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -422.687083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.687083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.287083 (E_RNA) where: Base-Base interactions energy: -196.975 where: short stacking energy: -97.509 Base-Backbone interact. energy: 0.098 local terms energy: -175.409305 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -358.557080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.557080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.357080 (E_RNA) where: Base-Base interactions energy: -148.336 where: short stacking energy: -81.377 Base-Backbone interact. energy: 1.293 local terms energy: -177.314113 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: -34.200 (S_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: 59 Temperature: 0.900000 Total energy: -971.692272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.692272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.292272 (E_RNA) where: Base-Base interactions energy: -626.681 where: short stacking energy: -278.479 Base-Backbone interact. energy: 1.247 local terms energy: -295.858490 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -85.035 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -865.323064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.323064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.323064 (E_RNA) where: Base-Base interactions energy: -571.841 where: short stacking energy: -272.170 Base-Backbone interact. energy: 1.960 local terms energy: -295.441561 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -81.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -881.659717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.659717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.259717 (E_RNA) where: Base-Base interactions energy: -550.721 where: short stacking energy: -253.603 Base-Backbone interact. energy: -0.234 local terms energy: -280.304807 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -785.245193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.245193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.245193 (E_RNA) where: Base-Base interactions energy: -520.458 where: short stacking energy: -251.610 Base-Backbone interact. energy: -0.533 local terms energy: -264.254096 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -725.122969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.122969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.522969 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -214.422 Base-Backbone interact. energy: 0.968 local terms energy: -242.505124 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -566.311989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.311989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.711989 (E_RNA) where: Base-Base interactions energy: -344.328 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.962 local terms energy: -217.422521 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: -3.600 (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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -577.634209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.234209 (E_RNA) where: Base-Base interactions energy: -328.110 where: short stacking energy: -159.825 Base-Backbone interact. energy: 1.542 local terms energy: -200.666282 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -558.896119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.496119 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.267 local terms energy: -193.639740 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -456.733994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.733994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.333994 (E_RNA) where: Base-Base interactions energy: -229.527 where: short stacking energy: -118.222 Base-Backbone interact. energy: 3.563 local terms energy: -180.369938 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -347.184476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.184476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.784476 (E_RNA) where: Base-Base interactions energy: -170.412 where: short stacking energy: -89.108 Base-Backbone interact. energy: 1.214 local terms energy: -145.586799 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: 2.637 Dist. restrs. and SS energy: -32.400 (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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -956.291364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.291364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.691364 (E_RNA) where: Base-Base interactions energy: -612.543 where: short stacking energy: -266.594 Base-Backbone interact. energy: -1.252 local terms energy: -293.896390 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -82.662 Dist. restrs. and SS energy: -48.600 (S_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: 60 Temperature: 0.950000 Total energy: -870.510952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.510952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.510952 (E_RNA) where: Base-Base interactions energy: -565.220 where: short stacking energy: -275.484 Base-Backbone interact. energy: -0.316 local terms energy: -304.974720 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -92.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -877.924039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.924039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.524039 (E_RNA) where: Base-Base interactions energy: -548.736 where: short stacking energy: -263.912 Base-Backbone interact. energy: -0.399 local terms energy: -278.388978 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -771.914001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.914001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.914001 (E_RNA) where: Base-Base interactions energy: -522.120 where: short stacking energy: -237.787 Base-Backbone interact. energy: -0.941 local terms energy: -248.852618 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -719.358713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.358713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.958713 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -200.091 Base-Backbone interact. energy: -1.319 local terms energy: -226.266516 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -541.940123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.140123 (E_RNA) where: Base-Base interactions energy: -319.375 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.212 local terms energy: -220.553181 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -30.151 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -573.267165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.267165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.667165 (E_RNA) where: Base-Base interactions energy: -299.159 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.770 local terms energy: -224.738238 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -546.370357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.370357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.770357 (E_RNA) where: Base-Base interactions energy: -312.889 where: short stacking energy: -144.721 Base-Backbone interact. energy: 6.073 local terms energy: -190.954062 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -431.352096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.352096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.952096 (E_RNA) where: Base-Base interactions energy: -199.398 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.919 local terms energy: -180.635764 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -388.672354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.672354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.272354 (E_RNA) where: Base-Base interactions energy: -184.822 where: short stacking energy: -107.428 Base-Backbone interact. energy: -1.173 local terms energy: -161.276953 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: -41.400 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -955.235661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.235661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.835661 (E_RNA) where: Base-Base interactions energy: -622.881 where: short stacking energy: -285.493 Base-Backbone interact. energy: -0.356 local terms energy: -281.598529 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -87.039 Dist. restrs. and SS energy: -50.400 (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: 61 Temperature: 0.950000 Total energy: -885.167554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.167554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.767554 (E_RNA) where: Base-Base interactions energy: -543.222 where: short stacking energy: -262.719 Base-Backbone interact. energy: -0.651 local terms energy: -290.895205 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -67.470 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -835.483188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.483188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.483188 (E_RNA) where: Base-Base interactions energy: -536.081 where: short stacking energy: -265.473 Base-Backbone interact. energy: -0.808 local terms energy: -298.594277 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -753.095921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.095921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.695921 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -213.248 Base-Backbone interact. energy: -0.410 local terms energy: -263.189009 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -73.905 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -750.675133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.675133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.675133 (E_RNA) where: Base-Base interactions energy: -509.145 where: short stacking energy: -227.157 Base-Backbone interact. energy: -0.212 local terms energy: -241.318852 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -585.636136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.636136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.036136 (E_RNA) where: Base-Base interactions energy: -329.670 where: short stacking energy: -182.229 Base-Backbone interact. energy: 0.903 local terms energy: -208.269333 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -541.020967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.020967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.420967 (E_RNA) where: Base-Base interactions energy: -344.391 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.387 local terms energy: -192.642708 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -595.414731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.414731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814731 (E_RNA) where: Base-Base interactions energy: -328.626 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.607 local terms energy: -217.582190 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -441.013085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.013085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.613085 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -124.763 Base-Backbone interact. energy: 1.624 local terms energy: -164.888236 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -389.420441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.420441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.220441 (E_RNA) where: Base-Base interactions energy: -175.064 where: short stacking energy: -95.185 Base-Backbone interact. energy: -0.837 local terms energy: -170.319529 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: -43.200 (S_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: -976.847328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.847328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.247328 (E_RNA) where: Base-Base interactions energy: -626.179 where: short stacking energy: -281.845 Base-Backbone interact. energy: -0.138 local terms energy: -301.930549 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -86.268 Dist. restrs. and SS energy: -48.600 (S_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: 62 Temperature: 0.950000 Total energy: -897.054185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.054185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.654185 (E_RNA) where: Base-Base interactions energy: -566.823 where: short stacking energy: -255.979 Base-Backbone interact. energy: -0.325 local terms energy: -279.505629 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -79.223 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -844.230573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.230573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.230573 (E_RNA) where: Base-Base interactions energy: -548.200 where: short stacking energy: -272.897 Base-Backbone interact. energy: -0.159 local terms energy: -295.871140 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -84.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -747.999145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.999145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.599145 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -216.253 Base-Backbone interact. energy: 1.063 local terms energy: -263.178386 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -737.875617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.875617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.875617 (E_RNA) where: Base-Base interactions energy: -488.469 where: short stacking energy: -213.873 Base-Backbone interact. energy: -1.078 local terms energy: -248.328281 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -590.139195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.139195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.739195 (E_RNA) where: Base-Base interactions energy: -310.925 where: short stacking energy: -161.934 Base-Backbone interact. energy: 0.738 local terms energy: -229.552334 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -646.099650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.099650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699650 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -195.869 Base-Backbone interact. energy: -0.582 local terms energy: -215.327708 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -442.003177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.003177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.003177 (E_RNA) where: Base-Base interactions energy: -245.142 where: short stacking energy: -124.086 Base-Backbone interact. energy: 0.599 local terms energy: -197.460809 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -444.625892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.625892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.825892 (E_RNA) where: Base-Base interactions energy: -242.995 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.669 local terms energy: -154.162044 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -402.206514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.206514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.006514 (E_RNA) where: Base-Base interactions energy: -180.969 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.383 local terms energy: -177.654167 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: -43.200 (S_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: -965.898907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.898907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.298907 (E_RNA) where: Base-Base interactions energy: -618.960 where: short stacking energy: -285.022 Base-Backbone interact. energy: -0.052 local terms energy: -298.287238 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -88.529 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -901.777351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.777351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.377351 (E_RNA) where: Base-Base interactions energy: -572.824 where: short stacking energy: -261.808 Base-Backbone interact. energy: -0.033 local terms energy: -278.520038 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -72.181 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -825.406196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.406196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.406196 (E_RNA) where: Base-Base interactions energy: -552.439 where: short stacking energy: -268.637 Base-Backbone interact. energy: -0.149 local terms energy: -272.818268 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -86.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -772.833488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.833488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.833488 (E_RNA) where: Base-Base interactions energy: -505.286 where: short stacking energy: -238.844 Base-Backbone interact. energy: -0.387 local terms energy: -267.160027 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -721.969496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.969496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.369496 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -212.884 Base-Backbone interact. energy: -0.019 local terms energy: -238.558353 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -630.593778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.593778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993778 (E_RNA) where: Base-Base interactions energy: -364.336 where: short stacking energy: -181.409 Base-Backbone interact. energy: -1.600 local terms energy: -216.057520 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -557.225328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825328 (E_RNA) where: Base-Base interactions energy: -317.719 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.534 local terms energy: -188.572230 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: -50.400 (S_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: 63 Temperature: 1.250000 Total energy: -437.372406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.372406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772406 (E_RNA) where: Base-Base interactions energy: -213.398 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.570 local terms energy: -174.804304 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -436.955527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.955527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.955527 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.822 local terms energy: -183.953752 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -31.999 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: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -404.655719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.855719 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.680 local terms energy: -157.458072 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: -46.800 (S_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: -963.428684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.428684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.028684 (E_RNA) where: Base-Base interactions energy: -609.505 where: short stacking energy: -277.101 Base-Backbone interact. energy: -1.065 local terms energy: -302.458460 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -88.556 Dist. restrs. and SS energy: -50.400 (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: 64 Temperature: 0.950000 Total energy: -879.921766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.921766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.521766 (E_RNA) where: Base-Base interactions energy: -552.306 where: short stacking energy: -244.003 Base-Backbone interact. energy: 0.168 local terms energy: -277.383689 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -75.456 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -819.456798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.456798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.456798 (E_RNA) where: Base-Base interactions energy: -521.372 where: short stacking energy: -266.831 Base-Backbone interact. energy: -1.344 local terms energy: -296.740688 where: bonds (distance) C4'-P energy: -60.345 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -90.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -759.878857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.878857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.878857 (E_RNA) where: Base-Base interactions energy: -493.259 where: short stacking energy: -234.453 Base-Backbone interact. energy: -0.714 local terms energy: -265.905083 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -67.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -786.237766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.237766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.437766 (E_RNA) where: Base-Base interactions energy: -466.677 where: short stacking energy: -220.235 Base-Backbone interact. energy: -0.741 local terms energy: -272.019988 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -658.439799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.439799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.039799 (E_RNA) where: Base-Base interactions energy: -382.760 where: short stacking energy: -197.471 Base-Backbone interact. energy: -0.799 local terms energy: -224.480051 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -557.288602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.288602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888602 (E_RNA) where: Base-Base interactions energy: -294.033 where: short stacking energy: -129.877 Base-Backbone interact. energy: 0.351 local terms energy: -213.206687 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: -50.400 (S_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: 64 Temperature: 1.250000 Total energy: -440.596947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.596947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.196947 (E_RNA) where: Base-Base interactions energy: -196.021 where: short stacking energy: -105.591 Base-Backbone interact. energy: 0.281 local terms energy: -194.456738 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -467.660861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.660861 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.887 local terms energy: -205.713604 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -30.440 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -422.351839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.351839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.751839 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.251 local terms energy: -162.633576 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -971.819078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.819078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.419078 (E_RNA) where: Base-Base interactions energy: -621.042 where: short stacking energy: -284.003 Base-Backbone interact. energy: -1.218 local terms energy: -299.158726 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -83.271 Dist. restrs. and SS energy: -50.400 (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: 65 Temperature: 0.950000 Total energy: -895.870433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.870433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.470433 (E_RNA) where: Base-Base interactions energy: -579.698 where: short stacking energy: -275.162 Base-Backbone interact. energy: -0.351 local terms energy: -265.421527 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -790.871585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.871585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.871585 (E_RNA) where: Base-Base interactions energy: -514.337 where: short stacking energy: -265.893 Base-Backbone interact. energy: -0.455 local terms energy: -276.079712 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -82.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -802.640623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.640623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.240623 (E_RNA) where: Base-Base interactions energy: -499.074 where: short stacking energy: -242.726 Base-Backbone interact. energy: -1.192 local terms energy: -251.974936 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -745.677380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.677380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.677380 (E_RNA) where: Base-Base interactions energy: -490.876 where: short stacking energy: -219.293 Base-Backbone interact. energy: -0.702 local terms energy: -254.099488 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -678.339033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.339033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.939033 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -210.259 Base-Backbone interact. energy: -0.516 local terms energy: -216.177435 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -582.456825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656825 (E_RNA) where: Base-Base interactions energy: -319.418 where: short stacking energy: -154.383 Base-Backbone interact. energy: -1.066 local terms energy: -215.172750 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -454.322035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.322035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.322035 (E_RNA) where: Base-Base interactions energy: -252.424 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.669 local terms energy: -201.229428 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -447.551826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.551826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.951826 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -125.953 Base-Backbone interact. energy: 0.009 local terms energy: -176.523120 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -445.287528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.287528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.887528 (E_RNA) where: Base-Base interactions energy: -229.906 where: short stacking energy: -105.803 Base-Backbone interact. energy: -0.299 local terms energy: -164.682183 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -959.114267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.114267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.714267 (E_RNA) where: Base-Base interactions energy: -613.015 where: short stacking energy: -295.644 Base-Backbone interact. energy: 1.111 local terms energy: -296.810020 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -87.784 Dist. restrs. and SS energy: -50.400 (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: 66 Temperature: 0.950000 Total energy: -922.516415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.516415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.116415 (E_RNA) where: Base-Base interactions energy: -585.409 where: short stacking energy: -269.337 Base-Backbone interact. energy: -0.697 local terms energy: -286.010670 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -81.530 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -828.142347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.142347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.342347 (E_RNA) where: Base-Base interactions energy: -518.226 where: short stacking energy: -232.412 Base-Backbone interact. energy: -0.136 local terms energy: -262.979710 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -753.838083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.838083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.838083 (E_RNA) where: Base-Base interactions energy: -483.533 where: short stacking energy: -239.204 Base-Backbone interact. energy: 2.576 local terms energy: -272.880864 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -742.144849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.144849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.144849 (E_RNA) where: Base-Base interactions energy: -512.432 where: short stacking energy: -216.269 Base-Backbone interact. energy: -0.561 local terms energy: -229.152195 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -662.897330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.897330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497330 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -194.659 Base-Backbone interact. energy: -0.418 local terms energy: -229.461412 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -550.911235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.911235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.511235 (E_RNA) where: Base-Base interactions energy: -304.170 where: short stacking energy: -129.546 Base-Backbone interact. energy: 0.117 local terms energy: -196.458446 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -480.246745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.246745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.246745 (E_RNA) where: Base-Base interactions energy: -288.951 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.254 local terms energy: -191.041622 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -28.897 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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -460.353004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.353004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.753004 (E_RNA) where: Base-Base interactions energy: -225.916 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.390 local terms energy: -185.447194 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -416.367873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.367873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.767873 (E_RNA) where: Base-Base interactions energy: -204.423 where: short stacking energy: -97.268 Base-Backbone interact. energy: 0.708 local terms energy: -164.053024 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -949.921967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.921967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.521967 (E_RNA) where: Base-Base interactions energy: -604.413 where: short stacking energy: -286.426 Base-Backbone interact. energy: -0.473 local terms energy: -294.636380 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: -50.400 (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: 67 Temperature: 0.950000 Total energy: -930.779768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.779768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.379768 (E_RNA) where: Base-Base interactions energy: -587.968 where: short stacking energy: -269.941 Base-Backbone interact. energy: -0.821 local terms energy: -291.590564 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -84.769 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -829.671010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.671010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.271010 (E_RNA) where: Base-Base interactions energy: -503.167 where: short stacking energy: -234.766 Base-Backbone interact. energy: 2.180 local terms energy: -278.283224 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -761.996193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.996193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.996193 (E_RNA) where: Base-Base interactions energy: -494.379 where: short stacking energy: -250.445 Base-Backbone interact. energy: -0.356 local terms energy: -267.261269 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -705.936826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.936826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.936826 (E_RNA) where: Base-Base interactions energy: -467.747 where: short stacking energy: -204.642 Base-Backbone interact. energy: -0.494 local terms energy: -237.696263 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -640.444450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.444450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044450 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.932 local terms energy: -225.893588 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -585.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292093 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -164.443 Base-Backbone interact. energy: 0.277 local terms energy: -214.649937 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -457.453696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.453696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.053696 (E_RNA) where: Base-Base interactions energy: -215.505 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.820 local terms energy: -199.728792 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -422.075314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.075314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.075314 (E_RNA) where: Base-Base interactions energy: -243.320 where: short stacking energy: -130.147 Base-Backbone interact. energy: -0.877 local terms energy: -177.878553 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -429.420001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.420001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.020001 (E_RNA) where: Base-Base interactions energy: -213.209 where: short stacking energy: -112.797 Base-Backbone interact. energy: -2.150 local terms energy: -163.661602 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -967.312671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.312671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.912671 (E_RNA) where: Base-Base interactions energy: -617.968 where: short stacking energy: -281.911 Base-Backbone interact. energy: -0.484 local terms energy: -298.461221 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -86.287 Dist. restrs. and SS energy: -50.400 (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: 68 Temperature: 0.950000 Total energy: -947.051789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.051789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.651789 (E_RNA) where: Base-Base interactions energy: -604.864 where: short stacking energy: -282.964 Base-Backbone interact. energy: -1.381 local terms energy: -290.406499 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -86.147 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -849.510757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.510757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.110757 (E_RNA) where: Base-Base interactions energy: -525.993 where: short stacking energy: -249.872 Base-Backbone interact. energy: 0.458 local terms energy: -273.575925 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -72.079 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -723.398678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.398678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.398678 (E_RNA) where: Base-Base interactions energy: -475.982 where: short stacking energy: -218.222 Base-Backbone interact. energy: -0.915 local terms energy: -246.501779 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -717.682502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.682502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.682502 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -202.470 Base-Backbone interact. energy: 0.117 local terms energy: -252.289231 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -694.215555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.215555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.215555 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -220.947 Base-Backbone interact. energy: -0.289 local terms energy: -246.224936 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -54.833 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -568.039537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.439537 (E_RNA) where: Base-Base interactions energy: -334.339 where: short stacking energy: -127.495 Base-Backbone interact. energy: 3.428 local terms energy: -188.528454 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -477.636545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.636545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.236545 (E_RNA) where: Base-Base interactions energy: -236.172 where: short stacking energy: -135.711 Base-Backbone interact. energy: -1.088 local terms energy: -189.976004 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -441.529954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.529954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.129954 (E_RNA) where: Base-Base interactions energy: -226.678 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.470 local terms energy: -163.981747 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -377.760689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.760689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.960689 (E_RNA) where: Base-Base interactions energy: -208.978 where: short stacking energy: -89.106 Base-Backbone interact. energy: 0.825 local terms energy: -167.807861 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -5.414 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: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -992.651560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.251560 (E_RNA) where: Base-Base interactions energy: -648.625 where: short stacking energy: -294.140 Base-Backbone interact. energy: -0.656 local terms energy: -292.970580 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: -50.400 (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: 69 Temperature: 0.950000 Total energy: -956.116429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.116429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.716429 (E_RNA) where: Base-Base interactions energy: -601.014 where: short stacking energy: -274.251 Base-Backbone interact. energy: -0.956 local terms energy: -303.745858 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -83.117 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -854.288683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.288683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.688683 (E_RNA) where: Base-Base interactions energy: -509.740 where: short stacking energy: -264.115 Base-Backbone interact. energy: -0.545 local terms energy: -295.403716 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -84.855 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -748.284542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.284542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.284542 (E_RNA) where: Base-Base interactions energy: -463.438 where: short stacking energy: -226.179 Base-Backbone interact. energy: -0.482 local terms energy: -284.364657 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -696.562757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.562757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.162757 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -189.179 Base-Backbone interact. energy: -0.198 local terms energy: -242.060963 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -696.666912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.666912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.666912 (E_RNA) where: Base-Base interactions energy: -479.042 where: short stacking energy: -212.470 Base-Backbone interact. energy: -0.273 local terms energy: -217.352256 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -556.458128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.058128 (E_RNA) where: Base-Base interactions energy: -292.599 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.720 local terms energy: -212.739800 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -510.568871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.568871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.168871 (E_RNA) where: Base-Base interactions energy: -273.008 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.762 local terms energy: -186.398691 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -446.645773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.645773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.245773 (E_RNA) where: Base-Base interactions energy: -225.956 where: short stacking energy: -115.503 Base-Backbone interact. energy: 1.165 local terms energy: -171.455477 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -405.769741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.769741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.369741 (E_RNA) where: Base-Base interactions energy: -230.049 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.498 local terms energy: -169.822719 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: -5.400 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -984.732244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.732244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.332244 (E_RNA) where: Base-Base interactions energy: -633.624 where: short stacking energy: -292.044 Base-Backbone interact. energy: -1.847 local terms energy: -298.861638 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: -50.400 (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: 70 Temperature: 0.950000 Total energy: -933.303069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.303069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.503069 (E_RNA) where: Base-Base interactions energy: -584.656 where: short stacking energy: -277.651 Base-Backbone interact. energy: -0.374 local terms energy: -301.473752 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -85.768 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -830.012079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.012079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.612079 (E_RNA) where: Base-Base interactions energy: -506.895 where: short stacking energy: -250.335 Base-Backbone interact. energy: -1.649 local terms energy: -271.068062 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -706.784403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.784403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.784403 (E_RNA) where: Base-Base interactions energy: -463.491 where: short stacking energy: -219.247 Base-Backbone interact. energy: 0.205 local terms energy: -243.498605 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -703.032403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.032403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.032403 (E_RNA) where: Base-Base interactions energy: -458.795 where: short stacking energy: -206.669 Base-Backbone interact. energy: 0.330 local terms energy: -244.566842 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -656.076333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.076333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.676333 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -187.469 Base-Backbone interact. energy: -1.305 local terms energy: -224.226792 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -578.079052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679052 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -160.950 Base-Backbone interact. energy: -1.070 local terms energy: -178.738266 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -516.535747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.535747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.935747 (E_RNA) where: Base-Base interactions energy: -289.253 where: short stacking energy: -150.392 Base-Backbone interact. energy: -1.657 local terms energy: -177.025365 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -402.897085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.897085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.897085 (E_RNA) where: Base-Base interactions energy: -233.204 where: short stacking energy: -100.386 Base-Backbone interact. energy: 1.313 local terms energy: -162.005657 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -411.664759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.664759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.264759 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -95.118 Base-Backbone interact. energy: 7.720 local terms energy: -160.761400 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: 7.428 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -991.258599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.258599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.658599 (E_RNA) where: Base-Base interactions energy: -640.976 where: short stacking energy: -283.608 Base-Backbone interact. energy: -0.656 local terms energy: -301.025754 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -930.006615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.006615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.606615 (E_RNA) where: Base-Base interactions energy: -599.139 where: short stacking energy: -269.906 Base-Backbone interact. energy: -0.894 local terms energy: -279.573549 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -81.832 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -807.593698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.593698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.793698 (E_RNA) where: Base-Base interactions energy: -493.009 where: short stacking energy: -229.379 Base-Backbone interact. energy: -0.680 local terms energy: -267.104462 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -734.897521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.897521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.897521 (E_RNA) where: Base-Base interactions energy: -484.534 where: short stacking energy: -221.750 Base-Backbone interact. energy: -0.800 local terms energy: -249.563041 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -61.890 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -683.585906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.585906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.585906 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -215.710 Base-Backbone interact. energy: -0.661 local terms energy: -239.947589 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -676.429417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.429417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.029417 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -197.823 Base-Backbone interact. energy: 0.739 local terms energy: -229.502731 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -571.695212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.095212 (E_RNA) where: Base-Base interactions energy: -309.222 where: short stacking energy: -151.551 Base-Backbone interact. energy: -1.012 local terms energy: -212.860534 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -491.748366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.748366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.348366 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -125.995 Base-Backbone interact. energy: -1.102 local terms energy: -198.590582 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -390.358004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.358004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.758004 (E_RNA) where: Base-Base interactions energy: -208.968 where: short stacking energy: -110.748 Base-Backbone interact. energy: 0.073 local terms energy: -159.863021 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -416.732671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.732671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.132671 (E_RNA) where: Base-Base interactions energy: -192.139 where: short stacking energy: -108.917 Base-Backbone interact. energy: 0.329 local terms energy: -176.322056 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -963.268678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.268678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.868678 (E_RNA) where: Base-Base interactions energy: -604.106 where: short stacking energy: -279.708 Base-Backbone interact. energy: -0.378 local terms energy: -308.384862 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -926.964777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.964777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.564777 (E_RNA) where: Base-Base interactions energy: -589.131 where: short stacking energy: -254.953 Base-Backbone interact. energy: -0.367 local terms energy: -287.066864 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -850.666300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.666300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.266300 (E_RNA) where: Base-Base interactions energy: -533.046 where: short stacking energy: -235.845 Base-Backbone interact. energy: 0.831 local terms energy: -268.051382 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -740.614391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.614391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.614391 (E_RNA) where: Base-Base interactions energy: -520.943 where: short stacking energy: -230.912 Base-Backbone interact. energy: -0.793 local terms energy: -218.878112 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -720.460369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.460369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.660369 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -227.105 Base-Backbone interact. energy: -0.318 local terms energy: -251.704217 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -46.800 (S_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: -663.855883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.855883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.855883 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -195.876 Base-Backbone interact. energy: -0.482 local terms energy: -228.112281 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -59.305 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -606.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293677 (E_RNA) where: Base-Base interactions energy: -344.411 where: short stacking energy: -170.914 Base-Backbone interact. energy: 0.685 local terms energy: -212.567740 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -483.097633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.097633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.697633 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -120.200 Base-Backbone interact. energy: 0.351 local terms energy: -204.455216 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -444.149201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.149201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.549201 (E_RNA) where: Base-Base interactions energy: -224.232 where: short stacking energy: -107.839 Base-Backbone interact. energy: 0.507 local terms energy: -171.824510 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -373.063832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.063832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.663832 (E_RNA) where: Base-Base interactions energy: -172.945 where: short stacking energy: -85.555 Base-Backbone interact. energy: 0.752 local terms energy: -168.470793 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: -32.400 (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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -949.982652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.982652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.582652 (E_RNA) where: Base-Base interactions energy: -597.025 where: short stacking energy: -272.391 Base-Backbone interact. energy: -1.042 local terms energy: -301.516555 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -83.150 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -932.364462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.364462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.964462 (E_RNA) where: Base-Base interactions energy: -599.859 where: short stacking energy: -261.556 Base-Backbone interact. energy: -0.473 local terms energy: -281.632833 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -843.841321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.841321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.241321 (E_RNA) where: Base-Base interactions energy: -534.299 where: short stacking energy: -241.615 Base-Backbone interact. energy: -0.223 local terms energy: -260.719073 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: -48.600 (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: 73 Temperature: 1.050000 Total energy: -745.510664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.510664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.510664 (E_RNA) where: Base-Base interactions energy: -505.669 where: short stacking energy: -216.637 Base-Backbone interact. energy: -0.447 local terms energy: -239.393840 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -745.870802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.870802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.270802 (E_RNA) where: Base-Base interactions energy: -465.198 where: short stacking energy: -197.120 Base-Backbone interact. energy: -0.935 local terms energy: -231.138098 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -702.244315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.244315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.244315 (E_RNA) where: Base-Base interactions energy: -462.757 where: short stacking energy: -218.296 Base-Backbone interact. energy: -0.342 local terms energy: -239.145813 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -568.807546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407546 (E_RNA) where: Base-Base interactions energy: -293.541 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.645 local terms energy: -224.220949 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -449.144560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.144560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.744560 (E_RNA) where: Base-Base interactions energy: -220.503 where: short stacking energy: -111.799 Base-Backbone interact. energy: -1.208 local terms energy: -177.033464 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -453.053300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.053300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453300 (E_RNA) where: Base-Base interactions energy: -238.578 where: short stacking energy: -128.751 Base-Backbone interact. energy: 0.991 local terms energy: -166.865591 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -451.132055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.132055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.932055 (E_RNA) where: Base-Base interactions energy: -232.315 where: short stacking energy: -127.364 Base-Backbone interact. energy: -1.118 local terms energy: -174.499632 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: -43.200 (S_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: 74 Temperature: 0.900000 Total energy: -940.952466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.952466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.552466 (E_RNA) where: Base-Base interactions energy: -594.896 where: short stacking energy: -273.988 Base-Backbone interact. energy: -0.333 local terms energy: -295.323639 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: -50.400 (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: 74 Temperature: 0.950000 Total energy: -933.546706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.546706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.146706 (E_RNA) where: Base-Base interactions energy: -599.077 where: short stacking energy: -270.346 Base-Backbone interact. energy: -1.312 local terms energy: -282.757207 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -82.603 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -839.710960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.710960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.310960 (E_RNA) where: Base-Base interactions energy: -511.832 where: short stacking energy: -253.232 Base-Backbone interact. energy: -0.800 local terms energy: -276.679331 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -779.323351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.323351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.323351 (E_RNA) where: Base-Base interactions energy: -505.098 where: short stacking energy: -233.954 Base-Backbone interact. energy: -1.189 local terms energy: -273.035674 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -774.808536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.808536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.208536 (E_RNA) where: Base-Base interactions energy: -475.188 where: short stacking energy: -242.997 Base-Backbone interact. energy: 1.245 local terms energy: -252.265361 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -708.750193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.750193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.750193 (E_RNA) where: Base-Base interactions energy: -472.079 where: short stacking energy: -231.208 Base-Backbone interact. energy: 0.611 local terms energy: -237.282906 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -579.640728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.240728 (E_RNA) where: Base-Base interactions energy: -310.627 where: short stacking energy: -141.077 Base-Backbone interact. energy: 0.156 local terms energy: -218.770372 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -469.074582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.074582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.674582 (E_RNA) where: Base-Base interactions energy: -214.530 where: short stacking energy: -122.459 Base-Backbone interact. energy: -1.282 local terms energy: -202.862417 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -391.179845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.179845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.779845 (E_RNA) where: Base-Base interactions energy: -199.481 where: short stacking energy: -83.853 Base-Backbone interact. energy: 2.128 local terms energy: -152.426773 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -433.617479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.617479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.017479 (E_RNA) where: Base-Base interactions energy: -207.613 where: short stacking energy: -113.683 Base-Backbone interact. energy: 3.587 local terms energy: -180.991345 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -953.028006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.028006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.628006 (E_RNA) where: Base-Base interactions energy: -601.120 where: short stacking energy: -275.761 Base-Backbone interact. energy: -0.651 local terms energy: -300.856488 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -89.037 Dist. restrs. and SS energy: -50.400 (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: 75 Temperature: 0.950000 Total energy: -913.357278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.357278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.957278 (E_RNA) where: Base-Base interactions energy: -587.128 where: short stacking energy: -258.967 Base-Backbone interact. energy: -0.552 local terms energy: -275.277205 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -83.183 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -814.467423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.467423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.067423 (E_RNA) where: Base-Base interactions energy: -504.337 where: short stacking energy: -211.665 Base-Backbone interact. energy: -1.466 local terms energy: -258.264442 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -809.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.207816 (E_RNA) where: Base-Base interactions energy: -500.936 where: short stacking energy: -238.615 Base-Backbone interact. energy: -0.491 local terms energy: -259.780945 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -69.135 Dist. restrs. and SS energy: -48.600 (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: 75 Temperature: 1.100000 Total energy: -771.549466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.549466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.549466 (E_RNA) where: Base-Base interactions energy: -530.638 where: short stacking energy: -238.689 Base-Backbone interact. energy: 0.475 local terms energy: -241.386071 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -700.924126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.924126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.924126 (E_RNA) where: Base-Base interactions energy: -463.535 where: short stacking energy: -230.062 Base-Backbone interact. energy: 1.324 local terms energy: -238.713078 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -67.245 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -655.845156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.845156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.445156 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -188.055 Base-Backbone interact. energy: 2.186 local terms energy: -225.238228 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -456.062673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.062673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.662673 (E_RNA) where: Base-Base interactions energy: -213.573 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.686 local terms energy: -191.403876 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -484.734802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.734802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.934802 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -108.965 Base-Backbone interact. energy: 1.923 local terms energy: -192.109935 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: -46.800 (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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -438.291416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.291416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.891416 (E_RNA) where: Base-Base interactions energy: -217.314 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.936 local terms energy: -169.641717 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -959.032365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.032365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.632365 (E_RNA) where: Base-Base interactions energy: -604.932 where: short stacking energy: -296.399 Base-Backbone interact. energy: -1.158 local terms energy: -302.542913 where: bonds (distance) C4'-P energy: -58.274 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -88.938 Dist. restrs. and SS energy: -50.400 (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: 76 Temperature: 0.950000 Total energy: -930.210021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.210021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.810021 (E_RNA) where: Base-Base interactions energy: -590.149 where: short stacking energy: -278.421 Base-Backbone interact. energy: -0.125 local terms energy: -289.535605 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -80.917 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -835.959254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.959254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.359254 (E_RNA) where: Base-Base interactions energy: -530.487 where: short stacking energy: -253.459 Base-Backbone interact. energy: -3.863 local terms energy: -253.009596 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -818.332142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.332142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.932142 (E_RNA) where: Base-Base interactions energy: -499.588 where: short stacking energy: -224.224 Base-Backbone interact. energy: -0.005 local terms energy: -268.338312 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -715.723589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.723589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.723589 (E_RNA) where: Base-Base interactions energy: -453.075 where: short stacking energy: -210.353 Base-Backbone interact. energy: 0.194 local terms energy: -262.842240 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -65.562 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: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -745.033964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.033964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.033964 (E_RNA) where: Base-Base interactions energy: -493.683 where: short stacking energy: -222.442 Base-Backbone interact. energy: 0.630 local terms energy: -251.980631 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -71.038 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -639.011235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.011235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.211235 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.362 local terms energy: -216.744312 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -493.058466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.058466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.658466 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -132.103 Base-Backbone interact. energy: 0.588 local terms energy: -182.145194 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -483.929408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.929408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.529408 (E_RNA) where: Base-Base interactions energy: -269.415 where: short stacking energy: -125.295 Base-Backbone interact. energy: -0.927 local terms energy: -163.186822 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -452.187486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.787486 (E_RNA) where: Base-Base interactions energy: -236.084 where: short stacking energy: -97.929 Base-Backbone interact. energy: -1.784 local terms energy: -163.919592 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -978.318125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.318125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.718125 (E_RNA) where: Base-Base interactions energy: -621.502 where: short stacking energy: -284.742 Base-Backbone interact. energy: -0.718 local terms energy: -307.498208 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -82.927 Dist. restrs. and SS energy: -48.600 (S_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: -927.002352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.002352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.602352 (E_RNA) where: Base-Base interactions energy: -587.093 where: short stacking energy: -284.031 Base-Backbone interact. energy: -0.258 local terms energy: -289.251202 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -83.945 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -841.629911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.629911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.029911 (E_RNA) where: Base-Base interactions energy: -533.815 where: short stacking energy: -241.100 Base-Backbone interact. energy: -1.062 local terms energy: -258.152789 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -821.765288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.765288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.365288 (E_RNA) where: Base-Base interactions energy: -497.409 where: short stacking energy: -228.631 Base-Backbone interact. energy: -1.253 local terms energy: -272.703341 where: bonds (distance) C4'-P energy: -61.891 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -698.095989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.095989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.095989 (E_RNA) where: Base-Base interactions energy: -447.869 where: short stacking energy: -214.694 Base-Backbone interact. energy: -0.867 local terms energy: -249.360137 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -725.830006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.830006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.830006 (E_RNA) where: Base-Base interactions energy: -489.292 where: short stacking energy: -231.835 Base-Backbone interact. energy: -0.529 local terms energy: -236.009279 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -64.175 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -594.756178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356178 (E_RNA) where: Base-Base interactions energy: -334.806 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.898 local terms energy: -208.652450 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -481.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.268330 (E_RNA) where: Base-Base interactions energy: -249.522 where: short stacking energy: -130.733 Base-Backbone interact. energy: -1.081 local terms energy: -185.665442 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -494.168802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.768802 (E_RNA) where: Base-Base interactions energy: -253.441 where: short stacking energy: -111.508 Base-Backbone interact. energy: -1.956 local terms energy: -188.372334 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -506.303080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703080 (E_RNA) where: Base-Base interactions energy: -265.289 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.381 local terms energy: -192.033204 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -973.649828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.649828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.249828 (E_RNA) where: Base-Base interactions energy: -632.556 where: short stacking energy: -290.202 Base-Backbone interact. energy: -0.990 local terms energy: -289.703241 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: -50.400 (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: 78 Temperature: 0.950000 Total energy: -936.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.634180 (E_RNA) where: Base-Base interactions energy: -605.159 where: short stacking energy: -276.198 Base-Backbone interact. energy: 0.119 local terms energy: -282.593951 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -83.595 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -862.223785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.223785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.823785 (E_RNA) where: Base-Base interactions energy: -549.336 where: short stacking energy: -240.514 Base-Backbone interact. energy: -0.121 local terms energy: -262.366410 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -827.688751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.688751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.288751 (E_RNA) where: Base-Base interactions energy: -509.548 where: short stacking energy: -247.718 Base-Backbone interact. energy: -0.708 local terms energy: -267.033219 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -770.054533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.054533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.054533 (E_RNA) where: Base-Base interactions energy: -502.768 where: short stacking energy: -231.490 Base-Backbone interact. energy: -0.357 local terms energy: -266.929711 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -692.795284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.795284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.795284 (E_RNA) where: Base-Base interactions energy: -457.224 where: short stacking energy: -206.114 Base-Backbone interact. energy: -0.204 local terms energy: -235.366920 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -480.809357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.809357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.209357 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -133.473 Base-Backbone interact. energy: -1.052 local terms energy: -187.210879 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -529.921616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.321616 (E_RNA) where: Base-Base interactions energy: -288.930 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.322 local terms energy: -192.069564 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -538.313112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.313112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.913112 (E_RNA) where: Base-Base interactions energy: -299.031 where: short stacking energy: -131.642 Base-Backbone interact. energy: 1.254 local terms energy: -190.135825 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -464.255388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.255388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.855388 (E_RNA) where: Base-Base interactions energy: -241.339 where: short stacking energy: -119.464 Base-Backbone interact. energy: 0.046 local terms energy: -172.562393 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -960.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.721286 (E_RNA) where: Base-Base interactions energy: -617.915 where: short stacking energy: -289.759 Base-Backbone interact. energy: -0.520 local terms energy: -291.285692 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: -50.400 (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: 79 Temperature: 0.950000 Total energy: -933.637000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.637000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.837000 (E_RNA) where: Base-Base interactions energy: -602.262 where: short stacking energy: -277.213 Base-Backbone interact. energy: 0.083 local terms energy: -284.658049 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -86.538 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -860.797567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.797567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.197567 (E_RNA) where: Base-Base interactions energy: -542.286 where: short stacking energy: -226.972 Base-Backbone interact. energy: 1.328 local terms energy: -271.239261 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -69.324 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -836.651093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.651093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.251093 (E_RNA) where: Base-Base interactions energy: -513.165 where: short stacking energy: -239.020 Base-Backbone interact. energy: -2.122 local terms energy: -270.964605 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -767.482472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.482472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.482472 (E_RNA) where: Base-Base interactions energy: -493.740 where: short stacking energy: -240.676 Base-Backbone interact. energy: -0.708 local terms energy: -273.034664 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -679.396154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.396154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.396154 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -215.042 Base-Backbone interact. energy: -0.668 local terms energy: -237.763007 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -487.156317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.156317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.556317 (E_RNA) where: Base-Base interactions energy: -232.157 where: short stacking energy: -120.437 Base-Backbone interact. energy: 1.207 local terms energy: -207.605881 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -506.884988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.284988 (E_RNA) where: Base-Base interactions energy: -274.198 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.246 local terms energy: -183.841406 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -439.735039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.735039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.335039 (E_RNA) where: Base-Base interactions energy: -199.593 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.219 local terms energy: -189.523416 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -438.560227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.560227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.960227 (E_RNA) where: Base-Base interactions energy: -224.327 where: short stacking energy: -111.169 Base-Backbone interact. energy: -2.270 local terms energy: -163.363000 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -932.272294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.272294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.872294 (E_RNA) where: Base-Base interactions energy: -590.075 where: short stacking energy: -272.077 Base-Backbone interact. energy: -0.706 local terms energy: -291.091178 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -91.481 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -945.710991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.710991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.310991 (E_RNA) where: Base-Base interactions energy: -618.143 where: short stacking energy: -280.869 Base-Backbone interact. energy: 0.292 local terms energy: -277.459795 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -76.406 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -871.723983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.723983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.323983 (E_RNA) where: Base-Base interactions energy: -539.204 where: short stacking energy: -263.125 Base-Backbone interact. energy: -0.351 local terms energy: -281.769729 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -80.108 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -816.197765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.197765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.797765 (E_RNA) where: Base-Base interactions energy: -505.078 where: short stacking energy: -230.372 Base-Backbone interact. energy: -0.419 local terms energy: -260.300829 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -72.506 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -801.432733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.432733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.432733 (E_RNA) where: Base-Base interactions energy: -534.758 where: short stacking energy: -244.898 Base-Backbone interact. energy: -0.586 local terms energy: -266.088431 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -656.106535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.106535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.106535 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -191.627 Base-Backbone interact. energy: 0.106 local terms energy: -237.544531 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -557.921971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.521971 (E_RNA) where: Base-Base interactions energy: -287.934 where: short stacking energy: -138.432 Base-Backbone interact. energy: 0.003 local terms energy: -219.591117 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -454.276068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.276068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.676068 (E_RNA) where: Base-Base interactions energy: -216.088 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.437 local terms energy: -189.150952 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -450.932550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.932550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532550 (E_RNA) where: Base-Base interactions energy: -204.011 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.542 local terms energy: -195.979670 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -450.236861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.236861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.836861 (E_RNA) where: Base-Base interactions energy: -217.047 where: short stacking energy: -89.679 Base-Backbone interact. energy: 0.055 local terms energy: -182.844418 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -952.928876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.928876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.328876 (E_RNA) where: Base-Base interactions energy: -607.747 where: short stacking energy: -283.811 Base-Backbone interact. energy: -0.203 local terms energy: -296.379450 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -90.003 Dist. restrs. and SS energy: -48.600 (S_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: 81 Temperature: 0.950000 Total energy: -931.943708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.943708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.543708 (E_RNA) where: Base-Base interactions energy: -607.981 where: short stacking energy: -271.844 Base-Backbone interact. energy: 0.115 local terms energy: -273.678467 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -83.628 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -876.473827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.473827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.073827 (E_RNA) where: Base-Base interactions energy: -545.139 where: short stacking energy: -248.493 Base-Backbone interact. energy: 0.419 local terms energy: -281.353122 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -818.356438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.356438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.956438 (E_RNA) where: Base-Base interactions energy: -516.501 where: short stacking energy: -238.244 Base-Backbone interact. energy: 0.364 local terms energy: -251.819725 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -794.495082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.495082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.495082 (E_RNA) where: Base-Base interactions energy: -518.440 where: short stacking energy: -242.511 Base-Backbone interact. energy: -0.063 local terms energy: -275.992382 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -83.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -676.849052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.849052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.849052 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -211.123 Base-Backbone interact. energy: -0.749 local terms energy: -245.390837 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -607.646090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.646090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046090 (E_RNA) where: Base-Base interactions energy: -339.088 where: short stacking energy: -175.550 Base-Backbone interact. energy: -2.586 local terms energy: -217.372746 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -475.930313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.930313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.530313 (E_RNA) where: Base-Base interactions energy: -235.709 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.779 local terms energy: -189.043199 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -453.390713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.390713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.990713 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -104.307 Base-Backbone interact. energy: -1.146 local terms energy: -169.818287 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -432.813982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.813982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.413982 (E_RNA) where: Base-Base interactions energy: -224.743 where: short stacking energy: -116.855 Base-Backbone interact. energy: 0.215 local terms energy: -157.885487 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -962.587411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.587411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.187411 (E_RNA) where: Base-Base interactions energy: -615.245 where: short stacking energy: -282.078 Base-Backbone interact. energy: -0.604 local terms energy: -296.338847 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -91.975 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -907.604639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.604639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.204639 (E_RNA) where: Base-Base interactions energy: -577.439 where: short stacking energy: -269.014 Base-Backbone interact. energy: -0.178 local terms energy: -279.587589 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -883.194628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.194628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.794628 (E_RNA) where: Base-Base interactions energy: -555.144 where: short stacking energy: -266.025 Base-Backbone interact. energy: -1.128 local terms energy: -276.523110 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -80.181 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -803.323626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.323626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.923626 (E_RNA) where: Base-Base interactions energy: -485.669 where: short stacking energy: -228.203 Base-Backbone interact. energy: -0.802 local terms energy: -266.453002 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -795.038215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.038215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.038215 (E_RNA) where: Base-Base interactions energy: -529.637 where: short stacking energy: -250.279 Base-Backbone interact. energy: -0.080 local terms energy: -265.321321 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -78.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -685.920540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.920540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.920540 (E_RNA) where: Base-Base interactions energy: -447.913 where: short stacking energy: -214.787 Base-Backbone interact. energy: -0.355 local terms energy: -237.652228 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -557.174908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.774908 (E_RNA) where: Base-Base interactions energy: -319.416 where: short stacking energy: -148.561 Base-Backbone interact. energy: 1.364 local terms energy: -188.723622 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -453.718531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.718531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.118531 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -115.830 Base-Backbone interact. energy: -1.899 local terms energy: -176.405470 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -449.157587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.157587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.757587 (E_RNA) where: Base-Base interactions energy: -215.294 where: short stacking energy: -113.116 Base-Backbone interact. energy: 1.441 local terms energy: -184.904902 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -431.208823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.208823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.808823 (E_RNA) where: Base-Base interactions energy: -211.364 where: short stacking energy: -108.388 Base-Backbone interact. energy: -0.851 local terms energy: -168.593955 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -974.883174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.883174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.283174 (E_RNA) where: Base-Base interactions energy: -623.314 where: short stacking energy: -299.729 Base-Backbone interact. energy: -0.122 local terms energy: -302.846860 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -88.902 Dist. restrs. and SS energy: -48.600 (S_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: 83 Temperature: 0.950000 Total energy: -923.980164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.980164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.580164 (E_RNA) where: Base-Base interactions energy: -600.749 where: short stacking energy: -259.986 Base-Backbone interact. energy: -0.840 local terms energy: -271.991305 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -81.995 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -903.231164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.231164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.831164 (E_RNA) where: Base-Base interactions energy: -578.012 where: short stacking energy: -258.518 Base-Backbone interact. energy: -1.080 local terms energy: -273.739630 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -76.587 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -797.068023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.068023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.668023 (E_RNA) where: Base-Base interactions energy: -490.192 where: short stacking energy: -215.056 Base-Backbone interact. energy: -0.614 local terms energy: -255.861695 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -788.796318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.796318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.796318 (E_RNA) where: Base-Base interactions energy: -508.018 where: short stacking energy: -241.996 Base-Backbone interact. energy: -0.617 local terms energy: -280.161351 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -613.760797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.760797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160797 (E_RNA) where: Base-Base interactions energy: -348.975 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.164 local terms energy: -216.022629 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -610.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.982624 (E_RNA) where: Base-Base interactions energy: -384.517 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.672 local terms energy: -225.794058 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -45.119 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: 83 Temperature: 1.250000 Total energy: -465.337657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.337657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.737657 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.529 local terms energy: -191.311909 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -445.713090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.713090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.313090 (E_RNA) where: Base-Base interactions energy: -219.822 where: short stacking energy: -118.181 Base-Backbone interact. energy: 1.001 local terms energy: -176.492128 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -406.041332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.041332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.441332 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.231 local terms energy: -173.187618 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -974.260246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.260246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.860246 (E_RNA) where: Base-Base interactions energy: -633.335 where: short stacking energy: -296.714 Base-Backbone interact. energy: -0.639 local terms energy: -289.886561 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -92.662 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -941.219292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.219292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.819292 (E_RNA) where: Base-Base interactions energy: -601.535 where: short stacking energy: -281.938 Base-Backbone interact. energy: -0.438 local terms energy: -288.846156 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -914.697488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.697488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.297488 (E_RNA) where: Base-Base interactions energy: -572.277 where: short stacking energy: -261.653 Base-Backbone interact. energy: 0.163 local terms energy: -292.183411 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -82.990 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -792.089551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.089551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.689551 (E_RNA) where: Base-Base interactions energy: -492.072 where: short stacking energy: -218.986 Base-Backbone interact. energy: -1.386 local terms energy: -248.231117 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -618.746375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.746375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146375 (E_RNA) where: Base-Base interactions energy: -347.386 where: short stacking energy: -176.803 Base-Backbone interact. energy: -1.958 local terms energy: -220.802604 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -741.005911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.005911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.005911 (E_RNA) where: Base-Base interactions energy: -493.177 where: short stacking energy: -241.713 Base-Backbone interact. energy: -0.328 local terms energy: -247.500870 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -79.270 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: 84 Temperature: 1.200000 Total energy: -612.193021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.193021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.193021 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -183.075 Base-Backbone interact. energy: -0.745 local terms energy: -205.229954 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -44.365 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: 84 Temperature: 1.250000 Total energy: -468.394240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.394240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.994240 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.231 local terms energy: -184.256959 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -453.671745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.671745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.071745 (E_RNA) where: Base-Base interactions energy: -232.245 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.204 local terms energy: -172.623289 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -449.383778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.383778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.983778 (E_RNA) where: Base-Base interactions energy: -199.536 where: short stacking energy: -102.631 Base-Backbone interact. energy: -0.299 local terms energy: -199.149751 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -977.265610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.265610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.865610 (E_RNA) where: Base-Base interactions energy: -625.744 where: short stacking energy: -288.214 Base-Backbone interact. energy: -1.059 local terms energy: -300.061921 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -96.076 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -942.441312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.441312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.041312 (E_RNA) where: Base-Base interactions energy: -602.025 where: short stacking energy: -285.237 Base-Backbone interact. energy: -0.985 local terms energy: -289.030550 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -85.026 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -879.166913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.166913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.566913 (E_RNA) where: Base-Base interactions energy: -552.609 where: short stacking energy: -245.177 Base-Backbone interact. energy: -0.830 local terms energy: -277.127906 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -75.693 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -797.422465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.422465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.822465 (E_RNA) where: Base-Base interactions energy: -482.293 where: short stacking energy: -218.646 Base-Backbone interact. energy: -0.489 local terms energy: -266.040815 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -602.657896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.657896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057896 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -162.753 Base-Backbone interact. energy: -2.559 local terms energy: -226.889325 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -703.571511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.571511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.571511 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -218.704 Base-Backbone interact. energy: -0.389 local terms energy: -255.338761 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -62.581 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: 85 Temperature: 1.200000 Total energy: -579.535402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.535402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.535402 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -172.788 Base-Backbone interact. energy: -1.286 local terms energy: -209.204188 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -462.720428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.720428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.120428 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -112.754 Base-Backbone interact. energy: -0.784 local terms energy: -196.531394 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -442.661677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.661677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.061677 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.568 local terms energy: -169.400754 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -432.862707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.862707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.462707 (E_RNA) where: Base-Base interactions energy: -214.356 where: short stacking energy: -111.192 Base-Backbone interact. energy: 8.414 local terms energy: -176.520543 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -987.641942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.641942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.241942 (E_RNA) where: Base-Base interactions energy: -630.983 where: short stacking energy: -306.077 Base-Backbone interact. energy: -0.601 local terms energy: -305.657969 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -95.419 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -961.502616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.502616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.102616 (E_RNA) where: Base-Base interactions energy: -603.231 where: short stacking energy: -276.130 Base-Backbone interact. energy: -0.201 local terms energy: -307.671384 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -66.201 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -92.847 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -870.615943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.615943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.015943 (E_RNA) where: Base-Base interactions energy: -543.180 where: short stacking energy: -259.492 Base-Backbone interact. energy: -2.457 local terms energy: -276.379109 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -811.618968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.618968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.218968 (E_RNA) where: Base-Base interactions energy: -503.069 where: short stacking energy: -240.532 Base-Backbone interact. energy: -0.311 local terms energy: -257.838854 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -709.154471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.154471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.154471 (E_RNA) where: Base-Base interactions energy: -460.374 where: short stacking energy: -231.825 Base-Backbone interact. energy: -0.696 local terms energy: -248.084937 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -599.321023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.321023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.921023 (E_RNA) where: Base-Base interactions energy: -332.360 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.634 local terms energy: -215.927099 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -468.854216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.854216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.454216 (E_RNA) where: Base-Base interactions energy: -226.459 where: short stacking energy: -122.094 Base-Backbone interact. energy: 1.569 local terms energy: -193.564644 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -545.685185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685185 (E_RNA) where: Base-Base interactions energy: -332.138 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.162 local terms energy: -213.385115 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -39.697 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -442.855632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.855632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.455632 (E_RNA) where: Base-Base interactions energy: -208.914 where: short stacking energy: -94.618 Base-Backbone interact. energy: -1.023 local terms energy: -182.519182 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -419.378709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.378709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.578709 (E_RNA) where: Base-Base interactions energy: -201.790 where: short stacking energy: -111.262 Base-Backbone interact. energy: -1.079 local terms energy: -169.709444 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: -46.800 (S_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: -990.017566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.017566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.417566 (E_RNA) where: Base-Base interactions energy: -626.888 where: short stacking energy: -295.449 Base-Backbone interact. energy: -0.584 local terms energy: -313.944963 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -68.920 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -92.691 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -964.019123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.019123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.419123 (E_RNA) where: Base-Base interactions energy: -611.109 where: short stacking energy: -291.811 Base-Backbone interact. energy: 0.439 local terms energy: -304.748726 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -86.675 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -869.327568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.327568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.927568 (E_RNA) where: Base-Base interactions energy: -554.406 where: short stacking energy: -256.577 Base-Backbone interact. energy: 1.735 local terms energy: -266.256715 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -800.730345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.730345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.330345 (E_RNA) where: Base-Base interactions energy: -492.272 where: short stacking energy: -236.454 Base-Backbone interact. energy: -1.660 local terms energy: -256.397749 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -715.006553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.006553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.006553 (E_RNA) where: Base-Base interactions energy: -449.814 where: short stacking energy: -229.973 Base-Backbone interact. energy: 0.758 local terms energy: -265.950746 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -583.804269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.804269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.404269 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.904 local terms energy: -205.463035 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -470.925649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.925649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.325649 (E_RNA) where: Base-Base interactions energy: -230.680 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.617 local terms energy: -191.028484 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -478.160744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.160744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.160744 (E_RNA) where: Base-Base interactions energy: -294.221 where: short stacking energy: -154.419 Base-Backbone interact. energy: 0.065 local terms energy: -184.004972 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -29.104 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -453.152356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.152356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.552356 (E_RNA) where: Base-Base interactions energy: -234.326 where: short stacking energy: -103.787 Base-Backbone interact. energy: 0.434 local terms energy: -170.659808 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -406.771763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.771763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.771763 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.713 local terms energy: -158.292385 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: -45.000 (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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -974.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.590298 (E_RNA) where: Base-Base interactions energy: -624.785 where: short stacking energy: -288.797 Base-Backbone interact. energy: -0.688 local terms energy: -300.116586 where: bonds (distance) C4'-P energy: -61.002 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -86.052 Dist. restrs. and SS energy: -48.600 (S_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: -959.010893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.010893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.610893 (E_RNA) where: Base-Base interactions energy: -614.080 where: short stacking energy: -286.250 Base-Backbone interact. energy: -0.592 local terms energy: -293.939107 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -860.919971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.919971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.519971 (E_RNA) where: Base-Base interactions energy: -542.926 where: short stacking energy: -253.942 Base-Backbone interact. energy: -0.285 local terms energy: -267.308892 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -807.402566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.402566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.802566 (E_RNA) where: Base-Base interactions energy: -499.903 where: short stacking energy: -240.066 Base-Backbone interact. energy: 0.666 local terms energy: -259.565785 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: -48.600 (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: 88 Temperature: 1.100000 Total energy: -706.893357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.893357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.893357 (E_RNA) where: Base-Base interactions energy: -454.483 where: short stacking energy: -227.938 Base-Backbone interact. energy: -0.854 local terms energy: -251.556129 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -68.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -586.823753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.823753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423753 (E_RNA) where: Base-Base interactions energy: -321.816 where: short stacking energy: -167.408 Base-Backbone interact. energy: -1.725 local terms energy: -212.883425 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -486.324176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.324176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.924176 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.648 local terms energy: -203.599160 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -488.500523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.500523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.500523 (E_RNA) where: Base-Base interactions energy: -274.443 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.905 local terms energy: -213.152125 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -35.973 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -434.226574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826574 (E_RNA) where: Base-Base interactions energy: -217.717 where: short stacking energy: -133.318 Base-Backbone interact. energy: 0.947 local terms energy: -167.056705 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -431.684224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.684224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.084224 (E_RNA) where: Base-Base interactions energy: -208.928 where: short stacking energy: -98.981 Base-Backbone interact. energy: 0.323 local terms energy: -174.479443 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -971.041147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.041147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.641147 (E_RNA) where: Base-Base interactions energy: -625.615 where: short stacking energy: -289.591 Base-Backbone interact. energy: -0.086 local terms energy: -294.941044 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -87.058 Dist. restrs. and SS energy: -50.400 (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: 89 Temperature: 0.950000 Total energy: -956.924886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.924886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.524886 (E_RNA) where: Base-Base interactions energy: -595.967 where: short stacking energy: -274.407 Base-Backbone interact. energy: -0.006 local terms energy: -310.551628 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -87.046 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -868.284627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.284627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.884627 (E_RNA) where: Base-Base interactions energy: -545.976 where: short stacking energy: -255.707 Base-Backbone interact. energy: -0.575 local terms energy: -271.333420 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -808.304313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.304313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.904313 (E_RNA) where: Base-Base interactions energy: -496.752 where: short stacking energy: -216.993 Base-Backbone interact. energy: -0.537 local terms energy: -260.615179 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -704.629146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.629146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.629146 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -223.497 Base-Backbone interact. energy: -0.317 local terms energy: -270.250813 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -579.047618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247618 (E_RNA) where: Base-Base interactions energy: -322.393 where: short stacking energy: -153.056 Base-Backbone interact. energy: 2.553 local terms energy: -212.408295 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: -46.800 (S_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: 89 Temperature: 1.200000 Total energy: -493.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.411095 (E_RNA) where: Base-Base interactions energy: -250.708 where: short stacking energy: -118.861 Base-Backbone interact. energy: -2.072 local terms energy: -190.630811 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -456.663481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.663481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.663481 (E_RNA) where: Base-Base interactions energy: -259.972 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.896 local terms energy: -195.795763 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -13.847 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -488.118122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.118122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.118122 (E_RNA) where: Base-Base interactions energy: -258.136 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.963 local terms energy: -184.018643 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: -45.000 (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: 89 Temperature: 1.350000 Total energy: -418.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.902437 (E_RNA) where: Base-Base interactions energy: -217.182 where: short stacking energy: -121.301 Base-Backbone interact. energy: 0.876 local terms energy: -153.596583 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -986.874070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.874070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.474070 (E_RNA) where: Base-Base interactions energy: -636.110 where: short stacking energy: -293.403 Base-Backbone interact. energy: -0.320 local terms energy: -300.043694 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -85.942 Dist. restrs. and SS energy: -50.400 (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: 90 Temperature: 0.950000 Total energy: -946.443410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.443410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.043410 (E_RNA) where: Base-Base interactions energy: -606.302 where: short stacking energy: -283.052 Base-Backbone interact. energy: -0.421 local terms energy: -289.320593 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -83.077 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -866.224524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.224524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.824524 (E_RNA) where: Base-Base interactions energy: -540.019 where: short stacking energy: -253.824 Base-Backbone interact. energy: -0.708 local terms energy: -275.097873 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -807.581429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.581429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.181429 (E_RNA) where: Base-Base interactions energy: -503.890 where: short stacking energy: -226.825 Base-Backbone interact. energy: 1.680 local terms energy: -254.970676 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -702.648216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.648216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.648216 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -223.989 Base-Backbone interact. energy: 2.171 local terms energy: -260.080324 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -539.856837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.856837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.456837 (E_RNA) where: Base-Base interactions energy: -300.864 where: short stacking energy: -156.777 Base-Backbone interact. energy: -1.011 local terms energy: -187.582064 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -487.596432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.596432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.196432 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.131 local terms energy: -204.488441 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -388.319975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.319975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.319975 (E_RNA) where: Base-Base interactions energy: -219.229 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.994 local terms energy: -168.096659 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -431.436037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.436037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.636037 (E_RNA) where: Base-Base interactions energy: -188.239 where: short stacking energy: -102.803 Base-Backbone interact. energy: -2.956 local terms energy: -193.440565 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: -46.800 (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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -432.332020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.332020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.332020 (E_RNA) where: Base-Base interactions energy: -227.289 where: short stacking energy: -116.814 Base-Backbone interact. energy: -1.778 local terms energy: -158.265131 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: -45.000 (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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -973.766691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.766691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.366691 (E_RNA) where: Base-Base interactions energy: -612.598 where: short stacking energy: -282.225 Base-Backbone interact. energy: -0.375 local terms energy: -310.393784 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -93.017 Dist. restrs. and SS energy: -50.400 (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: 91 Temperature: 0.950000 Total energy: -944.808956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.808956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.408956 (E_RNA) where: Base-Base interactions energy: -609.311 where: short stacking energy: -272.043 Base-Backbone interact. energy: 0.221 local terms energy: -285.318500 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -868.828096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.828096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.428096 (E_RNA) where: Base-Base interactions energy: -540.416 where: short stacking energy: -251.792 Base-Backbone interact. energy: -0.544 local terms energy: -277.467712 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -802.316756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.316756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.916756 (E_RNA) where: Base-Base interactions energy: -505.306 where: short stacking energy: -240.088 Base-Backbone interact. energy: -1.684 local terms energy: -244.926503 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -705.185012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.185012 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -226.733 Base-Backbone interact. energy: -0.352 local terms energy: -269.902195 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -581.349857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.949857 (E_RNA) where: Base-Base interactions energy: -305.464 where: short stacking energy: -164.884 Base-Backbone interact. energy: 0.288 local terms energy: -225.773739 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -493.420299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.420299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.820299 (E_RNA) where: Base-Base interactions energy: -251.125 where: short stacking energy: -123.520 Base-Backbone interact. energy: -1.601 local terms energy: -192.095063 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -498.230072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.230072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.830072 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -129.094 Base-Backbone interact. energy: 1.095 local terms energy: -193.237006 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -320.210530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.210530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.210530 (E_RNA) where: Base-Base interactions energy: -137.293 where: short stacking energy: -79.978 Base-Backbone interact. energy: 2.873 local terms energy: -185.790963 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -13.704 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -431.310905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.310905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.710905 (E_RNA) where: Base-Base interactions energy: -201.827 where: short stacking energy: -112.672 Base-Backbone interact. energy: 0.271 local terms energy: -181.155781 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -979.267859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.267859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.667859 (E_RNA) where: Base-Base interactions energy: -625.803 where: short stacking energy: -289.774 Base-Backbone interact. energy: -0.608 local terms energy: -304.257052 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -88.361 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -949.089676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.089676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.489676 (E_RNA) where: Base-Base interactions energy: -611.644 where: short stacking energy: -274.547 Base-Backbone interact. energy: -0.243 local terms energy: -288.602677 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -871.827047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.827047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.427047 (E_RNA) where: Base-Base interactions energy: -543.500 where: short stacking energy: -261.676 Base-Backbone interact. energy: -0.457 local terms energy: -277.470458 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -798.111366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.111366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.511366 (E_RNA) where: Base-Base interactions energy: -491.822 where: short stacking energy: -221.709 Base-Backbone interact. energy: -0.444 local terms energy: -257.245319 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: -48.600 (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: 92 Temperature: 1.100000 Total energy: -720.360395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.360395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.360395 (E_RNA) where: Base-Base interactions energy: -480.414 where: short stacking energy: -217.070 Base-Backbone interact. energy: -0.293 local terms energy: -239.653952 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -59.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -572.945350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.345350 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -164.154 Base-Backbone interact. energy: 0.404 local terms energy: -206.704773 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -515.234567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.234567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.834567 (E_RNA) where: Base-Base interactions energy: -265.872 where: short stacking energy: -144.633 Base-Backbone interact. energy: -1.870 local terms energy: -197.093032 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -479.857233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.857233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.457233 (E_RNA) where: Base-Base interactions energy: -245.156 where: short stacking energy: -133.955 Base-Backbone interact. energy: 0.950 local terms energy: -185.251577 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -436.334469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.334469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.934469 (E_RNA) where: Base-Base interactions energy: -202.875 where: short stacking energy: -117.695 Base-Backbone interact. energy: 2.889 local terms energy: -185.948749 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -285.732233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.732233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.732233 (E_RNA) where: Base-Base interactions energy: -133.443 where: short stacking energy: -94.127 Base-Backbone interact. energy: 1.008 local terms energy: -153.297045 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -1.527 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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -975.194298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.194298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.794298 (E_RNA) where: Base-Base interactions energy: -630.466 where: short stacking energy: -288.561 Base-Backbone interact. energy: -0.743 local terms energy: -293.585872 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -64.326 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: -50.400 (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: 93 Temperature: 0.950000 Total energy: -937.372667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.372667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.972667 (E_RNA) where: Base-Base interactions energy: -597.025 where: short stacking energy: -275.406 Base-Backbone interact. energy: -0.464 local terms energy: -289.483329 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -80.727 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -895.430525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.430525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.030525 (E_RNA) where: Base-Base interactions energy: -569.056 where: short stacking energy: -265.597 Base-Backbone interact. energy: -0.510 local terms energy: -275.464799 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -78.403 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -807.964546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.564546 (E_RNA) where: Base-Base interactions energy: -482.833 where: short stacking energy: -214.665 Base-Backbone interact. energy: -1.838 local terms energy: -272.893933 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -721.893295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.893295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.893295 (E_RNA) where: Base-Base interactions energy: -469.798 where: short stacking energy: -233.985 Base-Backbone interact. energy: -0.137 local terms energy: -251.957853 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -621.291252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.291252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.891252 (E_RNA) where: Base-Base interactions energy: -367.697 where: short stacking energy: -167.382 Base-Backbone interact. energy: 4.434 local terms energy: -207.627831 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -502.348372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.348372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.948372 (E_RNA) where: Base-Base interactions energy: -235.687 where: short stacking energy: -145.224 Base-Backbone interact. energy: 0.557 local terms energy: -216.818540 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -460.409610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.409610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.009610 (E_RNA) where: Base-Base interactions energy: -220.464 where: short stacking energy: -135.509 Base-Backbone interact. energy: 6.319 local terms energy: -195.864317 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -431.950641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.950641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.550641 (E_RNA) where: Base-Base interactions energy: -212.850 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.976 local terms energy: -167.723934 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -234.890574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.890574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.890574 (E_RNA) where: Base-Base interactions energy: -93.049 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.607 local terms energy: -141.234522 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -6.895 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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -970.890349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.890349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.490349 (E_RNA) where: Base-Base interactions energy: -627.502 where: short stacking energy: -281.783 Base-Backbone interact. energy: -0.764 local terms energy: -292.224593 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -82.769 Dist. restrs. and SS energy: -50.400 (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: 94 Temperature: 0.950000 Total energy: -934.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.402024 (E_RNA) where: Base-Base interactions energy: -582.529 where: short stacking energy: -265.980 Base-Backbone interact. energy: -0.874 local terms energy: -300.998971 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -82.534 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -893.679706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.679706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.279706 (E_RNA) where: Base-Base interactions energy: -555.991 where: short stacking energy: -257.502 Base-Backbone interact. energy: -0.417 local terms energy: -286.871622 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -816.519555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.519555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.919555 (E_RNA) where: Base-Base interactions energy: -504.922 where: short stacking energy: -227.697 Base-Backbone interact. energy: -1.175 local terms energy: -261.822475 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: -48.600 (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: 94 Temperature: 1.100000 Total energy: -702.814138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.814138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.814138 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -212.739 Base-Backbone interact. energy: -0.596 local terms energy: -252.445130 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -655.485103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.485103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685103 (E_RNA) where: Base-Base interactions energy: -380.660 where: short stacking energy: -170.982 Base-Backbone interact. energy: 1.137 local terms energy: -229.162447 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: -46.800 (S_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: 94 Temperature: 1.200000 Total energy: -493.086181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.086181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.686181 (E_RNA) where: Base-Base interactions energy: -245.617 where: short stacking energy: -130.343 Base-Backbone interact. energy: -1.427 local terms energy: -195.641616 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -481.906224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.906224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.506224 (E_RNA) where: Base-Base interactions energy: -239.674 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.655 local terms energy: -191.178081 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -462.608067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.008067 (E_RNA) where: Base-Base interactions energy: -237.401 where: short stacking energy: -105.844 Base-Backbone interact. energy: -1.838 local terms energy: -174.769169 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -215.983416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.983416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.983416 (E_RNA) where: Base-Base interactions energy: -68.716 where: short stacking energy: -52.344 Base-Backbone interact. energy: -1.193 local terms energy: -146.073559 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: 5.464 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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -988.857964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.857964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.457964 (E_RNA) where: Base-Base interactions energy: -628.504 where: short stacking energy: -297.562 Base-Backbone interact. energy: -0.126 local terms energy: -309.828302 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -84.053 Dist. restrs. and SS energy: -50.400 (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: 95 Temperature: 0.950000 Total energy: -923.842477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.842477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.042477 (E_RNA) where: Base-Base interactions energy: -581.529 where: short stacking energy: -263.244 Base-Backbone interact. energy: 0.290 local terms energy: -295.803241 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -908.318734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.318734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.918734 (E_RNA) where: Base-Base interactions energy: -574.439 where: short stacking energy: -264.507 Base-Backbone interact. energy: -0.836 local terms energy: -282.644126 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -823.398930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.398930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.798930 (E_RNA) where: Base-Base interactions energy: -514.772 where: short stacking energy: -241.739 Base-Backbone interact. energy: -0.528 local terms energy: -259.498650 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: -48.600 (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: 95 Temperature: 1.100000 Total energy: -747.134779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.134779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.134779 (E_RNA) where: Base-Base interactions energy: -485.856 where: short stacking energy: -230.372 Base-Backbone interact. energy: -0.052 local terms energy: -261.226917 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -634.360681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.360681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960681 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -154.891 Base-Backbone interact. energy: 0.306 local terms energy: -207.922160 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -487.112141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.112141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.512141 (E_RNA) where: Base-Base interactions energy: -242.088 where: short stacking energy: -121.157 Base-Backbone interact. energy: -1.141 local terms energy: -195.284114 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -496.855803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.855803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.255803 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -118.809 Base-Backbone interact. energy: -2.502 local terms energy: -185.112700 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -492.175929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.175929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.575929 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -134.055 Base-Backbone interact. energy: 0.922 local terms energy: -184.411906 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -274.576189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.576189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.576189 (E_RNA) where: Base-Base interactions energy: -116.416 where: short stacking energy: -69.877 Base-Backbone interact. energy: 1.461 local terms energy: -159.621506 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: 3.617 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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -975.438683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.438683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.838683 (E_RNA) where: Base-Base interactions energy: -626.944 where: short stacking energy: -303.297 Base-Backbone interact. energy: -0.040 local terms energy: -299.854343 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -87.850 Dist. restrs. and SS energy: -48.600 (S_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: 96 Temperature: 0.950000 Total energy: -929.916657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.916657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.516657 (E_RNA) where: Base-Base interactions energy: -588.193 where: short stacking energy: -267.552 Base-Backbone interact. energy: -0.285 local terms energy: -291.039092 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -82.958 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -889.979576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.579576 (E_RNA) where: Base-Base interactions energy: -563.950 where: short stacking energy: -261.027 Base-Backbone interact. energy: -0.918 local terms energy: -274.711502 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -824.425506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.425506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.025506 (E_RNA) where: Base-Base interactions energy: -494.084 where: short stacking energy: -216.329 Base-Backbone interact. energy: -1.638 local terms energy: -278.302811 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -699.139143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.139143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.139143 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -219.109 Base-Backbone interact. energy: -0.769 local terms energy: -265.763716 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -639.236718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.236718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.836718 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.702 local terms energy: -202.138582 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -468.409238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.409238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.009238 (E_RNA) where: Base-Base interactions energy: -228.131 where: short stacking energy: -122.882 Base-Backbone interact. energy: 1.951 local terms energy: -191.829931 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -470.395743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.395743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.995743 (E_RNA) where: Base-Base interactions energy: -230.349 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.321 local terms energy: -189.325241 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -503.382674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.382674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.582674 (E_RNA) where: Base-Base interactions energy: -271.548 where: short stacking energy: -134.398 Base-Backbone interact. energy: -1.520 local terms energy: -183.515492 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -230.136534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.136534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.136534 (E_RNA) where: Base-Base interactions energy: -68.985 where: short stacking energy: -61.715 Base-Backbone interact. energy: -0.615 local terms energy: -160.535770 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: 7.144 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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -986.680143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.680143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.280143 (E_RNA) where: Base-Base interactions energy: -631.519 where: short stacking energy: -300.058 Base-Backbone interact. energy: -0.124 local terms energy: -304.637254 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -92.693 Dist. restrs. and SS energy: -50.400 (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: 97 Temperature: 0.950000 Total energy: -932.941555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.941555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.541555 (E_RNA) where: Base-Base interactions energy: -603.307 where: short stacking energy: -267.176 Base-Backbone interact. energy: 2.227 local terms energy: -281.461167 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -875.523190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.523190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.123190 (E_RNA) where: Base-Base interactions energy: -537.365 where: short stacking energy: -252.080 Base-Backbone interact. energy: -0.863 local terms energy: -286.895091 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -83.913 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -812.907446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.907446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.307446 (E_RNA) where: Base-Base interactions energy: -499.137 where: short stacking energy: -219.477 Base-Backbone interact. energy: -0.926 local terms energy: -264.244367 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: -48.600 (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: 97 Temperature: 1.100000 Total energy: -759.622596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.622596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.622596 (E_RNA) where: Base-Base interactions energy: -496.675 where: short stacking energy: -243.305 Base-Backbone interact. energy: -0.456 local terms energy: -262.492356 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -655.485684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.485684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085684 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -165.022 Base-Backbone interact. energy: -1.443 local terms energy: -214.630813 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -475.347679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.347679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547679 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -145.160 Base-Backbone interact. energy: 1.089 local terms energy: -181.306449 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -558.846969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.246969 (E_RNA) where: Base-Base interactions energy: -306.427 where: short stacking energy: -146.573 Base-Backbone interact. energy: -1.832 local terms energy: -201.987967 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -450.812198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.812198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.412198 (E_RNA) where: Base-Base interactions energy: -230.521 where: short stacking energy: -117.354 Base-Backbone interact. energy: -1.344 local terms energy: -168.547571 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -222.772368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.772368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.772368 (E_RNA) where: Base-Base interactions energy: -68.401 where: short stacking energy: -56.746 Base-Backbone interact. energy: 1.624 local terms energy: -155.995686 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: 6.853 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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -971.491693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.091693 (E_RNA) where: Base-Base interactions energy: -613.138 where: short stacking energy: -272.511 Base-Backbone interact. energy: -0.355 local terms energy: -307.599271 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: -50.400 (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: 98 Temperature: 0.950000 Total energy: -955.257671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.257671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.857671 (E_RNA) where: Base-Base interactions energy: -611.620 where: short stacking energy: -282.183 Base-Backbone interact. energy: -0.390 local terms energy: -292.847102 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -87.468 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -881.392851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.392851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.992851 (E_RNA) where: Base-Base interactions energy: -533.155 where: short stacking energy: -254.198 Base-Backbone interact. energy: 1.183 local terms energy: -299.020879 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -78.815 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -806.099334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.099334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.699334 (E_RNA) where: Base-Base interactions energy: -486.166 where: short stacking energy: -232.202 Base-Backbone interact. energy: -0.613 local terms energy: -268.919755 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -67.176 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -778.100908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.100908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.100908 (E_RNA) where: Base-Base interactions energy: -518.533 where: short stacking energy: -245.220 Base-Backbone interact. energy: -0.436 local terms energy: -259.132227 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -75.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -622.425815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.425815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825815 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -153.852 Base-Backbone interact. energy: 0.900 local terms energy: -187.342782 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -526.402774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.402774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.802774 (E_RNA) where: Base-Base interactions energy: -284.902 where: short stacking energy: -153.018 Base-Backbone interact. energy: 2.053 local terms energy: -194.953534 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -448.229553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.229553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.629553 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -120.220 Base-Backbone interact. energy: 2.029 local terms energy: -176.706892 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -430.631628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.631628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.031628 (E_RNA) where: Base-Base interactions energy: -205.808 where: short stacking energy: -118.131 Base-Backbone interact. energy: 0.579 local terms energy: -176.802166 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -249.180883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.180883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.180883 (E_RNA) where: Base-Base interactions energy: -96.857 where: short stacking energy: -85.109 Base-Backbone interact. energy: 2.786 local terms energy: -155.109593 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -5.721 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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -964.063830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.063830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.663830 (E_RNA) where: Base-Base interactions energy: -609.432 where: short stacking energy: -260.650 Base-Backbone interact. energy: -0.238 local terms energy: -303.994464 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -909.732667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.732667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.332667 (E_RNA) where: Base-Base interactions energy: -571.939 where: short stacking energy: -289.834 Base-Backbone interact. energy: -0.592 local terms energy: -286.801329 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -83.373 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -897.995997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.995997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.395997 (E_RNA) where: Base-Base interactions energy: -555.645 where: short stacking energy: -247.241 Base-Backbone interact. energy: -0.305 local terms energy: -293.445795 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -810.789554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.789554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.189554 (E_RNA) where: Base-Base interactions energy: -507.471 where: short stacking energy: -225.462 Base-Backbone interact. energy: -2.335 local terms energy: -252.384042 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: -48.600 (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: 99 Temperature: 1.100000 Total energy: -736.672052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.672052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.672052 (E_RNA) where: Base-Base interactions energy: -460.116 where: short stacking energy: -236.824 Base-Backbone interact. energy: 4.303 local terms energy: -280.858122 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -647.815740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.815740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215740 (E_RNA) where: Base-Base interactions energy: -386.170 where: short stacking energy: -165.416 Base-Backbone interact. energy: -1.170 local terms energy: -211.875851 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -530.571197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.571197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.171197 (E_RNA) where: Base-Base interactions energy: -289.362 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.415 local terms energy: -190.394392 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -460.718177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.718177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.718177 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -124.992 Base-Backbone interact. energy: 3.627 local terms energy: -176.106409 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: -45.000 (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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -463.096387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.096387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.496387 (E_RNA) where: Base-Base interactions energy: -231.608 where: short stacking energy: -108.110 Base-Backbone interact. energy: -1.378 local terms energy: -181.510043 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -238.285243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.285243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.285243 (E_RNA) where: Base-Base interactions energy: -83.822 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.954 local terms energy: -153.509889 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: 0.855 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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -972.705450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.705450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.305450 (E_RNA) where: Base-Base interactions energy: -633.204 where: short stacking energy: -287.426 Base-Backbone interact. energy: 2.517 local terms energy: -291.618761 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -926.825725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.825725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.425725 (E_RNA) where: Base-Base interactions energy: -582.481 where: short stacking energy: -258.731 Base-Backbone interact. energy: -1.900 local terms energy: -292.044749 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -910.557149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.557149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.757149 (E_RNA) where: Base-Base interactions energy: -577.066 where: short stacking energy: -276.304 Base-Backbone interact. energy: -0.473 local terms energy: -286.217914 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -78.020 Dist. restrs. and SS energy: -46.800 (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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -839.656658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.656658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.056658 (E_RNA) where: Base-Base interactions energy: -520.995 where: short stacking energy: -232.201 Base-Backbone interact. energy: -2.207 local terms energy: -267.854744 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: -48.600 (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: 100 Temperature: 1.100000 Total energy: -734.463585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.463585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.463585 (E_RNA) where: Base-Base interactions energy: -470.207 where: short stacking energy: -229.535 Base-Backbone interact. energy: -0.743 local terms energy: -263.513338 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -669.537375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.537375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.137375 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -183.924 Base-Backbone interact. energy: -0.039 local terms energy: -220.107126 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -549.466313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.066313 (E_RNA) where: Base-Base interactions energy: -286.052 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.588 local terms energy: -212.426613 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -458.629194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.029194 (E_RNA) where: Base-Base interactions energy: -221.334 where: short stacking energy: -110.506 Base-Backbone interact. energy: 0.260 local terms energy: -188.955086 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -430.754279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154279 (E_RNA) where: Base-Base interactions energy: -201.341 where: short stacking energy: -111.219 Base-Backbone interact. energy: 0.272 local terms energy: -181.085070 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -238.094082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.094082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.094082 (E_RNA) where: Base-Base interactions energy: -93.657 where: short stacking energy: -66.811 Base-Backbone interact. energy: 1.319 local terms energy: -145.755959 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: 11.677 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -976.551013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.551013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.151013 (E_RNA) where: Base-Base interactions energy: -624.067 where: short stacking energy: -290.927 Base-Backbone interact. energy: -0.294 local terms energy: -301.790645 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -94.436 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -923.162688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.162688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.762688 (E_RNA) where: Base-Base interactions energy: -570.810 where: short stacking energy: -280.710 Base-Backbone interact. energy: 0.108 local terms energy: -302.061605 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -93.357 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -922.423318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.423318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.023318 (E_RNA) where: Base-Base interactions energy: -578.058 where: short stacking energy: -268.631 Base-Backbone interact. energy: -0.619 local terms energy: -293.346721 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -821.292813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.292813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.892813 (E_RNA) where: Base-Base interactions energy: -519.721 where: short stacking energy: -241.665 Base-Backbone interact. energy: -0.439 local terms energy: -250.733661 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -737.947919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.947919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.947919 (E_RNA) where: Base-Base interactions energy: -463.215 where: short stacking energy: -231.966 Base-Backbone interact. energy: -0.109 local terms energy: -274.623253 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -636.920659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.920659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520659 (E_RNA) where: Base-Base interactions energy: -363.982 where: short stacking energy: -174.624 Base-Backbone interact. energy: -1.603 local terms energy: -220.936510 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -578.628097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.228097 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.912 local terms energy: -230.947018 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: -50.400 (S_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: 101 Temperature: 1.250000 Total energy: -462.121239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.521239 (E_RNA) where: Base-Base interactions energy: -222.396 where: short stacking energy: -113.459 Base-Backbone interact. energy: -1.546 local terms energy: -189.579540 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -435.161377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.161377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.361377 (E_RNA) where: Base-Base interactions energy: -211.330 where: short stacking energy: -115.768 Base-Backbone interact. energy: 0.756 local terms energy: -177.788063 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -215.490849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.490849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.490849 (E_RNA) where: Base-Base interactions energy: -72.035 where: short stacking energy: -60.396 Base-Backbone interact. energy: 1.983 local terms energy: -145.438824 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: 7.038 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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -964.197183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.197183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.797183 (E_RNA) where: Base-Base interactions energy: -616.671 where: short stacking energy: -278.705 Base-Backbone interact. energy: -0.422 local terms energy: -296.704549 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -85.661 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -918.021666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.021666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.421666 (E_RNA) where: Base-Base interactions energy: -569.772 where: short stacking energy: -264.256 Base-Backbone interact. energy: -0.702 local terms energy: -298.948023 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -68.656 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -82.968 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -919.139179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.139179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.739179 (E_RNA) where: Base-Base interactions energy: -597.179 where: short stacking energy: -278.726 Base-Backbone interact. energy: -0.634 local terms energy: -270.925531 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -92.021 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -821.372585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.372585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.972585 (E_RNA) where: Base-Base interactions energy: -497.978 where: short stacking energy: -232.485 Base-Backbone interact. energy: -0.568 local terms energy: -272.426364 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -725.897187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.897187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.897187 (E_RNA) where: Base-Base interactions energy: -461.633 where: short stacking energy: -231.437 Base-Backbone interact. energy: -0.169 local terms energy: -264.095159 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -623.047603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.047603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647603 (E_RNA) where: Base-Base interactions energy: -352.456 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.838 local terms energy: -219.353700 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -560.884149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.484149 (E_RNA) where: Base-Base interactions energy: -300.322 where: short stacking energy: -127.944 Base-Backbone interact. energy: -1.640 local terms energy: -208.522704 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: -50.400 (S_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: -464.438580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.438580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.638580 (E_RNA) where: Base-Base interactions energy: -231.163 where: short stacking energy: -129.585 Base-Backbone interact. energy: -0.491 local terms energy: -185.984435 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -446.432469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.432469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.832469 (E_RNA) where: Base-Base interactions energy: -229.754 where: short stacking energy: -130.724 Base-Backbone interact. energy: 4.014 local terms energy: -172.092577 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -240.130350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.130350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.130350 (E_RNA) where: Base-Base interactions energy: -75.238 where: short stacking energy: -67.467 Base-Backbone interact. energy: -1.362 local terms energy: -163.529747 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: 2.124 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -967.405883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.405883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.005883 (E_RNA) where: Base-Base interactions energy: -614.007 where: short stacking energy: -274.940 Base-Backbone interact. energy: -0.704 local terms energy: -302.294378 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -86.519 Dist. restrs. and SS energy: -50.400 (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: 103 Temperature: 0.950000 Total energy: -943.993473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.993473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.593473 (E_RNA) where: Base-Base interactions energy: -611.861 where: short stacking energy: -287.444 Base-Backbone interact. energy: 0.425 local terms energy: -282.157928 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -82.792 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -901.590852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.590852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.190852 (E_RNA) where: Base-Base interactions energy: -568.123 where: short stacking energy: -269.692 Base-Backbone interact. energy: -1.339 local terms energy: -281.728833 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -83.860 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -800.555474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.555474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.155474 (E_RNA) where: Base-Base interactions energy: -492.787 where: short stacking energy: -219.399 Base-Backbone interact. energy: -0.596 local terms energy: -256.772192 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -714.564918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.564918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.564918 (E_RNA) where: Base-Base interactions energy: -452.756 where: short stacking energy: -226.165 Base-Backbone interact. energy: -0.415 local terms energy: -261.393901 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -568.281019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.281019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881019 (E_RNA) where: Base-Base interactions energy: -293.669 where: short stacking energy: -158.512 Base-Backbone interact. energy: 1.285 local terms energy: -225.497193 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: -50.400 (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: 103 Temperature: 1.200000 Total energy: -557.910300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510300 (E_RNA) where: Base-Base interactions energy: -295.207 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.653 local terms energy: -211.650151 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -464.839609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.839609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.439609 (E_RNA) where: Base-Base interactions energy: -224.878 where: short stacking energy: -123.079 Base-Backbone interact. energy: -1.249 local terms energy: -188.312631 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -425.474919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.474919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.074919 (E_RNA) where: Base-Base interactions energy: -219.160 where: short stacking energy: -109.979 Base-Backbone interact. energy: -1.292 local terms energy: -154.622974 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -223.792533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.792533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.792533 (E_RNA) where: Base-Base interactions energy: -75.176 where: short stacking energy: -49.211 Base-Backbone interact. energy: 6.161 local terms energy: -154.777710 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: 12.451 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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -963.491262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.491262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.091262 (E_RNA) where: Base-Base interactions energy: -612.164 where: short stacking energy: -280.738 Base-Backbone interact. energy: -0.259 local terms energy: -300.668406 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: -50.400 (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: 104 Temperature: 0.950000 Total energy: -933.291605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.291605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.891605 (E_RNA) where: Base-Base interactions energy: -589.990 where: short stacking energy: -268.291 Base-Backbone interact. energy: -1.015 local terms energy: -291.886449 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -80.951 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -905.567970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.567970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.567970 (E_RNA) where: Base-Base interactions energy: -557.162 where: short stacking energy: -260.188 Base-Backbone interact. energy: 0.287 local terms energy: -303.693005 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -84.830 Dist. restrs. and SS energy: -45.000 (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: 104 Temperature: 1.050000 Total energy: -835.778054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.778054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.378054 (E_RNA) where: Base-Base interactions energy: -524.361 where: short stacking energy: -230.458 Base-Backbone interact. energy: -0.965 local terms energy: -260.052123 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -692.580583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.580583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.580583 (E_RNA) where: Base-Base interactions energy: -451.502 where: short stacking energy: -197.531 Base-Backbone interact. energy: -0.140 local terms energy: -240.938681 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -617.066442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.066442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466442 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -186.003 Base-Backbone interact. energy: 1.883 local terms energy: -209.031467 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -568.558411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.158411 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -162.237 Base-Backbone interact. energy: -2.382 local terms energy: -197.827710 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -497.771239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.771239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.371239 (E_RNA) where: Base-Base interactions energy: -248.210 where: short stacking energy: -129.364 Base-Backbone interact. energy: -1.446 local terms energy: -197.715303 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -431.919257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.919257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.519257 (E_RNA) where: Base-Base interactions energy: -215.696 where: short stacking energy: -107.713 Base-Backbone interact. energy: 0.138 local terms energy: -165.960869 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -256.519983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.519983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.519983 (E_RNA) where: Base-Base interactions energy: -104.730 where: short stacking energy: -88.533 Base-Backbone interact. energy: -2.085 local terms energy: -149.705639 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: 0.947 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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -971.338570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.338570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.938570 (E_RNA) where: Base-Base interactions energy: -621.787 where: short stacking energy: -291.001 Base-Backbone interact. energy: -0.046 local terms energy: -299.105640 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -90.080 Dist. restrs. and SS energy: -50.400 (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: 105 Temperature: 0.950000 Total energy: -950.228208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.228208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.828208 (E_RNA) where: Base-Base interactions energy: -611.506 where: short stacking energy: -290.546 Base-Backbone interact. energy: -0.673 local terms energy: -287.649321 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -88.066 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -897.213686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.213686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.813686 (E_RNA) where: Base-Base interactions energy: -548.741 where: short stacking energy: -260.730 Base-Backbone interact. energy: -0.968 local terms energy: -297.103816 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -79.715 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -818.851901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.851901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.251901 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -225.028 Base-Backbone interact. energy: -0.275 local terms energy: -266.347437 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -67.632 Dist. restrs. and SS energy: -48.600 (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: 105 Temperature: 1.100000 Total energy: -729.364041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.364041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.364041 (E_RNA) where: Base-Base interactions energy: -487.390 where: short stacking energy: -202.308 Base-Backbone interact. energy: 0.378 local terms energy: -242.351757 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -608.668522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268522 (E_RNA) where: Base-Base interactions energy: -335.613 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.167 local terms energy: -222.489214 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: -50.400 (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: 105 Temperature: 1.200000 Total energy: -555.369384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.369384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.969384 (E_RNA) where: Base-Base interactions energy: -296.837 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.710 local terms energy: -207.422199 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -478.345204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.345204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.345204 (E_RNA) where: Base-Base interactions energy: -223.824 where: short stacking energy: -124.370 Base-Backbone interact. energy: -0.072 local terms energy: -209.449693 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: -45.000 (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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -453.670661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.670661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.270661 (E_RNA) where: Base-Base interactions energy: -211.506 where: short stacking energy: -119.873 Base-Backbone interact. energy: -1.559 local terms energy: -190.205332 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -227.794938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.794938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.794938 (E_RNA) where: Base-Base interactions energy: -67.751 where: short stacking energy: -62.422 Base-Backbone interact. energy: -1.089 local terms energy: -158.954424 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -1.266 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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -955.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.534535 (E_RNA) where: Base-Base interactions energy: -617.451 where: short stacking energy: -288.727 Base-Backbone interact. energy: -0.011 local terms energy: -288.072788 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -91.176 Dist. restrs. and SS energy: -50.400 (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: 106 Temperature: 0.950000 Total energy: -946.172739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.172739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.772739 (E_RNA) where: Base-Base interactions energy: -597.540 where: short stacking energy: -268.929 Base-Backbone interact. energy: 1.637 local terms energy: -299.869701 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -830.908170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.908170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.508170 (E_RNA) where: Base-Base interactions energy: -511.392 where: short stacking energy: -235.110 Base-Backbone interact. energy: -1.040 local terms energy: -268.076112 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -824.104622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.104622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.704622 (E_RNA) where: Base-Base interactions energy: -500.869 where: short stacking energy: -220.189 Base-Backbone interact. energy: -0.593 local terms energy: -272.242800 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -719.817649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.817649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.817649 (E_RNA) where: Base-Base interactions energy: -465.135 where: short stacking energy: -234.597 Base-Backbone interact. energy: -0.307 local terms energy: -254.375514 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -615.364080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.364080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964080 (E_RNA) where: Base-Base interactions energy: -342.731 where: short stacking energy: -180.640 Base-Backbone interact. energy: -0.828 local terms energy: -221.405230 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: -50.400 (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: 106 Temperature: 1.200000 Total energy: -537.519548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.919548 (E_RNA) where: Base-Base interactions energy: -297.356 where: short stacking energy: -145.376 Base-Backbone interact. energy: 0.518 local terms energy: -192.081267 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -463.505308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.505308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.905308 (E_RNA) where: Base-Base interactions energy: -216.156 where: short stacking energy: -137.499 Base-Backbone interact. energy: -1.255 local terms energy: -197.493968 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -445.213003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.213003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.813003 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -128.026 Base-Backbone interact. energy: 0.103 local terms energy: -161.171186 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -246.600602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.600602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.600602 (E_RNA) where: Base-Base interactions energy: -106.252 where: short stacking energy: -57.749 Base-Backbone interact. energy: -0.218 local terms energy: -140.130331 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -3.471 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -962.289626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.289626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.889626 (E_RNA) where: Base-Base interactions energy: -609.354 where: short stacking energy: -287.021 Base-Backbone interact. energy: -0.489 local terms energy: -302.046241 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: -50.400 (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: 107 Temperature: 0.950000 Total energy: -937.934960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.934960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.334960 (E_RNA) where: Base-Base interactions energy: -594.456 where: short stacking energy: -277.725 Base-Backbone interact. energy: -0.167 local terms energy: -294.711754 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -84.315 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -854.640271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.640271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.240271 (E_RNA) where: Base-Base interactions energy: -544.954 where: short stacking energy: -243.426 Base-Backbone interact. energy: -0.948 local terms energy: -258.339181 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -82.220 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -832.541586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.541586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.141586 (E_RNA) where: Base-Base interactions energy: -519.262 where: short stacking energy: -253.555 Base-Backbone interact. energy: 0.455 local terms energy: -263.334163 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -706.364441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.364441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.364441 (E_RNA) where: Base-Base interactions energy: -464.803 where: short stacking energy: -214.600 Base-Backbone interact. energy: -0.380 local terms energy: -241.181145 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -597.021924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.021924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421924 (E_RNA) where: Base-Base interactions energy: -343.898 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.995 local terms energy: -203.528945 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -536.846009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.846009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446009 (E_RNA) where: Base-Base interactions energy: -296.645 where: short stacking energy: -144.886 Base-Backbone interact. energy: 2.397 local terms energy: -192.198143 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: -50.400 (S_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: 107 Temperature: 1.250000 Total energy: -440.440434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.440434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.040434 (E_RNA) where: Base-Base interactions energy: -214.342 where: short stacking energy: -124.145 Base-Backbone interact. energy: 1.563 local terms energy: -177.261388 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -459.240680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.240680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.840680 (E_RNA) where: Base-Base interactions energy: -208.123 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.041 local terms energy: -200.676001 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -246.886216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.886216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.886216 (E_RNA) where: Base-Base interactions energy: -78.482 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.067 local terms energy: -168.337529 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -983.223587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.223587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.623587 (E_RNA) where: Base-Base interactions energy: -628.429 where: short stacking energy: -279.981 Base-Backbone interact. energy: -0.342 local terms energy: -305.852876 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -935.907465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.907465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.507465 (E_RNA) where: Base-Base interactions energy: -605.322 where: short stacking energy: -278.460 Base-Backbone interact. energy: -0.374 local terms energy: -279.811639 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -876.803009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.803009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.403009 (E_RNA) where: Base-Base interactions energy: -548.332 where: short stacking energy: -261.534 Base-Backbone interact. energy: -1.215 local terms energy: -276.855850 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -79.233 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -838.666920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.666920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.266920 (E_RNA) where: Base-Base interactions energy: -503.299 where: short stacking energy: -242.541 Base-Backbone interact. energy: -1.701 local terms energy: -283.266863 where: bonds (distance) C4'-P energy: -62.059 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -705.290312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.290312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.290312 (E_RNA) where: Base-Base interactions energy: -454.531 where: short stacking energy: -214.439 Base-Backbone interact. energy: -0.583 local terms energy: -250.175765 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -664.807196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.807196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.407196 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -188.086 Base-Backbone interact. energy: -0.833 local terms energy: -215.852647 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: -50.400 (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: 108 Temperature: 1.200000 Total energy: -526.584036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.584036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.984036 (E_RNA) where: Base-Base interactions energy: -293.171 where: short stacking energy: -139.238 Base-Backbone interact. energy: 0.236 local terms energy: -185.049342 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -476.490514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.490514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.890514 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.969 local terms energy: -173.197044 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -442.365285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.365285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.765285 (E_RNA) where: Base-Base interactions energy: -210.710 where: short stacking energy: -115.810 Base-Backbone interact. energy: -1.084 local terms energy: -181.971352 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -245.547492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.547492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.547492 (E_RNA) where: Base-Base interactions energy: -95.136 where: short stacking energy: -56.123 Base-Backbone interact. energy: 0.980 local terms energy: -151.391177 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 3.736 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: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -969.498689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.498689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.098689 (E_RNA) where: Base-Base interactions energy: -607.851 where: short stacking energy: -290.083 Base-Backbone interact. energy: 0.953 local terms energy: -312.200987 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -87.869 Dist. restrs. and SS energy: -50.400 (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: 109 Temperature: 0.950000 Total energy: -933.299368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.299368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.899368 (E_RNA) where: Base-Base interactions energy: -595.046 where: short stacking energy: -271.273 Base-Backbone interact. energy: -1.287 local terms energy: -286.566833 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -867.421399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.421399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.021399 (E_RNA) where: Base-Base interactions energy: -532.012 where: short stacking energy: -234.074 Base-Backbone interact. energy: 0.483 local terms energy: -285.492442 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -805.785378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.785378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.385378 (E_RNA) where: Base-Base interactions energy: -487.758 where: short stacking energy: -228.233 Base-Backbone interact. energy: -0.052 local terms energy: -267.575903 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -694.257855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.257855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.257855 (E_RNA) where: Base-Base interactions energy: -463.828 where: short stacking energy: -220.946 Base-Backbone interact. energy: -1.338 local terms energy: -229.092540 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -639.999901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.999901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.399901 (E_RNA) where: Base-Base interactions energy: -366.595 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.942 local terms energy: -223.863040 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -528.309810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.309810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.709810 (E_RNA) where: Base-Base interactions energy: -296.090 where: short stacking energy: -135.715 Base-Backbone interact. energy: -1.261 local terms energy: -182.358917 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -446.744171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.744171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.144171 (E_RNA) where: Base-Base interactions energy: -212.697 where: short stacking energy: -125.834 Base-Backbone interact. energy: 0.426 local terms energy: -185.873018 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -495.403498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.403498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.803498 (E_RNA) where: Base-Base interactions energy: -250.881 where: short stacking energy: -116.266 Base-Backbone interact. energy: -1.021 local terms energy: -194.901567 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -248.533834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.533834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.533834 (E_RNA) where: Base-Base interactions energy: -91.398 where: short stacking energy: -77.076 Base-Backbone interact. energy: -0.471 local terms energy: -156.664715 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -969.176141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.176141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.576141 (E_RNA) where: Base-Base interactions energy: -622.397 where: short stacking energy: -283.564 Base-Backbone interact. energy: -0.883 local terms energy: -297.296315 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -934.357386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.357386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.957386 (E_RNA) where: Base-Base interactions energy: -593.526 where: short stacking energy: -268.235 Base-Backbone interact. energy: -1.224 local terms energy: -289.207804 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -81.550 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -851.912226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.912226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.512226 (E_RNA) where: Base-Base interactions energy: -543.276 where: short stacking energy: -241.936 Base-Backbone interact. energy: -1.054 local terms energy: -257.182443 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -812.860963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.860963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.460963 (E_RNA) where: Base-Base interactions energy: -500.475 where: short stacking energy: -230.617 Base-Backbone interact. energy: -0.515 local terms energy: -261.470775 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -72.497 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -707.454408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.454408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.454408 (E_RNA) where: Base-Base interactions energy: -458.640 where: short stacking energy: -226.926 Base-Backbone interact. energy: -1.807 local terms energy: -247.007745 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -668.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.177559 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -208.153 Base-Backbone interact. energy: 2.912 local terms energy: -225.667617 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: -50.400 (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: 110 Temperature: 1.200000 Total energy: -566.260944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.660944 (E_RNA) where: Base-Base interactions energy: -297.939 where: short stacking energy: -152.227 Base-Backbone interact. energy: 1.405 local terms energy: -221.127562 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -474.512697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.512697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.912697 (E_RNA) where: Base-Base interactions energy: -242.823 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.935 local terms energy: -182.154711 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -440.674689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.274689 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -132.614 Base-Backbone interact. energy: 1.009 local terms energy: -167.805655 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -248.868168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.868168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.868168 (E_RNA) where: Base-Base interactions energy: -105.275 where: short stacking energy: -93.010 Base-Backbone interact. energy: 3.053 local terms energy: -146.646781 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: 0.576 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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -975.176453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.176453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.776453 (E_RNA) where: Base-Base interactions energy: -633.961 where: short stacking energy: -283.957 Base-Backbone interact. energy: 0.070 local terms energy: -290.885304 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: -50.400 (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: 111 Temperature: 0.950000 Total energy: -945.639445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.639445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.039445 (E_RNA) where: Base-Base interactions energy: -607.849 where: short stacking energy: -273.916 Base-Backbone interact. energy: -0.423 local terms energy: -288.767303 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -82.595 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -877.488589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.488589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.888589 (E_RNA) where: Base-Base interactions energy: -547.681 where: short stacking energy: -258.985 Base-Backbone interact. energy: -0.420 local terms energy: -280.788154 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -834.526480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.526480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.126480 (E_RNA) where: Base-Base interactions energy: -515.301 where: short stacking energy: -238.417 Base-Backbone interact. energy: 1.770 local terms energy: -270.595517 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -740.630408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.630408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.630408 (E_RNA) where: Base-Base interactions energy: -491.496 where: short stacking energy: -239.668 Base-Backbone interact. energy: 1.857 local terms energy: -250.991455 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -79.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -687.637840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.637840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.237840 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -182.053 Base-Backbone interact. energy: 5.366 local terms energy: -211.350179 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: -50.400 (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: 111 Temperature: 1.200000 Total energy: -528.976018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.576018 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -143.168 Base-Backbone interact. energy: -1.252 local terms energy: -196.745953 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -470.522688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.522688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.122688 (E_RNA) where: Base-Base interactions energy: -243.766 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.541 local terms energy: -175.815776 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -434.880989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.880989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.280989 (E_RNA) where: Base-Base interactions energy: -217.548 where: short stacking energy: -112.696 Base-Backbone interact. energy: 0.748 local terms energy: -169.481616 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -262.932385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.932385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.932385 (E_RNA) where: Base-Base interactions energy: -102.228 where: short stacking energy: -71.607 Base-Backbone interact. energy: -1.137 local terms energy: -159.567208 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -989.666710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.666710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.266710 (E_RNA) where: Base-Base interactions energy: -636.860 where: short stacking energy: -284.017 Base-Backbone interact. energy: 2.498 local terms energy: -304.905057 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -85.576 Dist. restrs. and SS energy: -50.400 (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: 112 Temperature: 0.950000 Total energy: -943.586357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.586357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.186357 (E_RNA) where: Base-Base interactions energy: -601.465 where: short stacking energy: -264.302 Base-Backbone interact. energy: 0.095 local terms energy: -291.816151 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -83.505 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -897.937291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.937291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.137291 (E_RNA) where: Base-Base interactions energy: -579.249 where: short stacking energy: -255.086 Base-Backbone interact. energy: -0.191 local terms energy: -271.696739 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: -46.800 (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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -819.927696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.927696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.327696 (E_RNA) where: Base-Base interactions energy: -499.959 where: short stacking energy: -222.066 Base-Backbone interact. energy: -0.020 local terms energy: -271.348885 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: -48.600 (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: 112 Temperature: 1.100000 Total energy: -793.751641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.751641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.751641 (E_RNA) where: Base-Base interactions energy: -503.050 where: short stacking energy: -240.604 Base-Backbone interact. energy: -1.244 local terms energy: -289.457157 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -77.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -668.403175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.403175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.003175 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -183.935 Base-Backbone interact. energy: -0.948 local terms energy: -233.221563 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: -50.400 (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: 112 Temperature: 1.200000 Total energy: -548.529483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.529483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.129483 (E_RNA) where: Base-Base interactions energy: -296.164 where: short stacking energy: -137.777 Base-Backbone interact. energy: 1.375 local terms energy: -203.340098 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -507.575705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.575705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.975705 (E_RNA) where: Base-Base interactions energy: -254.254 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.647 local terms energy: -204.075402 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -447.931191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.931191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.331191 (E_RNA) where: Base-Base interactions energy: -232.236 where: short stacking energy: -114.081 Base-Backbone interact. energy: 2.818 local terms energy: -169.913289 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -14.252 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -263.435384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.435384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.435384 (E_RNA) where: Base-Base interactions energy: -102.873 where: short stacking energy: -78.563 Base-Backbone interact. energy: -0.229 local terms energy: -160.333322 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -3.667 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -961.783284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.783284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.383284 (E_RNA) where: Base-Base interactions energy: -607.332 where: short stacking energy: -273.521 Base-Backbone interact. energy: -0.395 local terms energy: -303.655552 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -86.256 Dist. restrs. and SS energy: -50.400 (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: 113 Temperature: 0.950000 Total energy: -903.207006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.207006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.807006 (E_RNA) where: Base-Base interactions energy: -572.869 where: short stacking energy: -258.329 Base-Backbone interact. energy: -0.589 local terms energy: -279.348989 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -932.174228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.174228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.774228 (E_RNA) where: Base-Base interactions energy: -585.838 where: short stacking energy: -279.651 Base-Backbone interact. energy: -0.572 local terms energy: -295.364292 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -88.104 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -828.999812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.999812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.999812 (E_RNA) where: Base-Base interactions energy: -541.707 where: short stacking energy: -276.375 Base-Backbone interact. energy: -0.038 local terms energy: -287.254214 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -89.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -808.604620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.604620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.204620 (E_RNA) where: Base-Base interactions energy: -500.730 where: short stacking energy: -235.736 Base-Backbone interact. energy: -0.622 local terms energy: -256.852768 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -676.679553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.679553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.279553 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -204.669 Base-Backbone interact. energy: -1.436 local terms energy: -215.745510 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: -50.400 (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: 113 Temperature: 1.200000 Total energy: -549.188437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.788437 (E_RNA) where: Base-Base interactions energy: -298.741 where: short stacking energy: -131.149 Base-Backbone interact. energy: -1.027 local terms energy: -199.020754 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: -50.400 (S_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: 113 Temperature: 1.250000 Total energy: -451.698656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.698656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.898656 (E_RNA) where: Base-Base interactions energy: -232.811 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.207 local terms energy: -171.881041 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -490.943210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.943210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.543210 (E_RNA) where: Base-Base interactions energy: -246.552 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.125 local terms energy: -193.865771 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -291.421967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.421967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.421967 (E_RNA) where: Base-Base interactions energy: -118.352 where: short stacking energy: -65.650 Base-Backbone interact. energy: 2.193 local terms energy: -175.263379 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -0.403 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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -979.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.287742 (E_RNA) where: Base-Base interactions energy: -638.702 where: short stacking energy: -299.733 Base-Backbone interact. energy: -0.231 local terms energy: -290.355119 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -93.562 Dist. restrs. and SS energy: -50.400 (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: 114 Temperature: 0.950000 Total energy: -880.208261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.208261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.808261 (E_RNA) where: Base-Base interactions energy: -566.048 where: short stacking energy: -246.480 Base-Backbone interact. energy: 1.064 local terms energy: -264.824190 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -907.939639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.939639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.339639 (E_RNA) where: Base-Base interactions energy: -571.655 where: short stacking energy: -268.556 Base-Backbone interact. energy: -0.202 local terms energy: -287.482813 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: -48.600 (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: 114 Temperature: 1.050000 Total energy: -812.639766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.639766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.639766 (E_RNA) where: Base-Base interactions energy: -529.189 where: short stacking energy: -256.001 Base-Backbone interact. energy: -0.334 local terms energy: -283.116324 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -780.802931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.802931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.202931 (E_RNA) where: Base-Base interactions energy: -484.985 where: short stacking energy: -240.627 Base-Backbone interact. energy: -0.444 local terms energy: -246.774416 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: -48.600 (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: 114 Temperature: 1.150000 Total energy: -682.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.360611 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -196.299 Base-Backbone interact. energy: 0.994 local terms energy: -241.616230 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: -50.400 (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: 114 Temperature: 1.200000 Total energy: -589.559797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.559797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.159797 (E_RNA) where: Base-Base interactions energy: -315.474 where: short stacking energy: -139.777 Base-Backbone interact. energy: -1.156 local terms energy: -222.530279 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: -50.400 (S_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: -474.108824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.108824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.708824 (E_RNA) where: Base-Base interactions energy: -222.367 where: short stacking energy: -118.531 Base-Backbone interact. energy: -1.508 local terms energy: -199.833901 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -468.451764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.651764 (E_RNA) where: Base-Base interactions energy: -226.020 where: short stacking energy: -140.388 Base-Backbone interact. energy: -0.515 local terms energy: -195.116379 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -276.322856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.322856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.322856 (E_RNA) where: Base-Base interactions energy: -135.160 where: short stacking energy: -69.930 Base-Backbone interact. energy: 2.063 local terms energy: -143.226083 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: 11.771 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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -981.610329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.610329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.010329 (E_RNA) where: Base-Base interactions energy: -636.761 where: short stacking energy: -291.578 Base-Backbone interact. energy: -1.088 local terms energy: -295.161156 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -90.354 Dist. restrs. and SS energy: -48.600 (S_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: 115 Temperature: 0.950000 Total energy: -925.802361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.802361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.402361 (E_RNA) where: Base-Base interactions energy: -595.475 where: short stacking energy: -265.632 Base-Backbone interact. energy: -0.563 local terms energy: -279.364686 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -876.110182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.110182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.310182 (E_RNA) where: Base-Base interactions energy: -548.531 where: short stacking energy: -259.161 Base-Backbone interact. energy: -0.815 local terms energy: -279.963436 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -838.999303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.999303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.999303 (E_RNA) where: Base-Base interactions energy: -558.342 where: short stacking energy: -290.841 Base-Backbone interact. energy: 1.343 local terms energy: -282.000239 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -84.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -754.738343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.738343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.338343 (E_RNA) where: Base-Base interactions energy: -457.890 where: short stacking energy: -211.389 Base-Backbone interact. energy: -1.010 local terms energy: -245.438371 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -687.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.920627 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -186.644 Base-Backbone interact. energy: -0.828 local terms energy: -234.505932 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: -46.800 (S_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: 115 Temperature: 1.200000 Total energy: -563.981766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.981766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581766 (E_RNA) where: Base-Base interactions energy: -324.968 where: short stacking energy: -149.840 Base-Backbone interact. energy: -2.985 local terms energy: -185.628653 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: -50.400 (S_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: -476.924177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.924177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.524177 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.790 local terms energy: -198.313415 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -453.527419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.527419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.927419 (E_RNA) where: Base-Base interactions energy: -224.484 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.275 local terms energy: -180.169167 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -249.864838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.864838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.864838 (E_RNA) where: Base-Base interactions energy: -84.718 where: short stacking energy: -76.055 Base-Backbone interact. energy: 2.723 local terms energy: -167.870448 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -1.436 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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -981.888950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.888950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.488950 (E_RNA) where: Base-Base interactions energy: -636.246 where: short stacking energy: -273.394 Base-Backbone interact. energy: -1.559 local terms energy: -293.684013 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -88.537 Dist. restrs. and SS energy: -50.400 (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: 116 Temperature: 0.950000 Total energy: -944.855379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.855379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.455379 (E_RNA) where: Base-Base interactions energy: -608.129 where: short stacking energy: -263.233 Base-Backbone interact. energy: -1.609 local terms energy: -284.717343 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -861.160338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.160338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.160338 (E_RNA) where: Base-Base interactions energy: -571.574 where: short stacking energy: -285.890 Base-Backbone interact. energy: -0.185 local terms energy: -289.401826 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -91.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -878.021048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.021048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.621048 (E_RNA) where: Base-Base interactions energy: -551.400 where: short stacking energy: -260.079 Base-Backbone interact. energy: -0.196 local terms energy: -276.025283 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -804.339466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.339466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.739466 (E_RNA) where: Base-Base interactions energy: -496.531 where: short stacking energy: -228.489 Base-Backbone interact. energy: 0.220 local terms energy: -259.427963 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: -48.600 (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: 116 Temperature: 1.150000 Total energy: -712.885854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.885854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.485854 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -195.090 Base-Backbone interact. energy: 0.072 local terms energy: -226.426493 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: -50.400 (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: 116 Temperature: 1.200000 Total energy: -543.901095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.501095 (E_RNA) where: Base-Base interactions energy: -285.301 where: short stacking energy: -147.583 Base-Backbone interact. energy: -1.794 local terms energy: -206.405721 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: -50.400 (S_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: 116 Temperature: 1.250000 Total energy: -459.639384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.639384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.839384 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -124.420 Base-Backbone interact. energy: 2.071 local terms energy: -187.187387 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -454.990411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.990411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.590411 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -126.674 Base-Backbone interact. energy: 3.095 local terms energy: -185.058278 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -227.076396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.076396 (E_RNA) where: Base-Base interactions energy: -85.853 where: short stacking energy: -56.928 Base-Backbone interact. energy: -0.587 local terms energy: -140.635628 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: 13.135 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: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -996.283300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.283300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.683300 (E_RNA) where: Base-Base interactions energy: -647.152 where: short stacking energy: -296.054 Base-Backbone interact. energy: -0.343 local terms energy: -300.188106 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -85.661 Dist. restrs. and SS energy: -48.600 (S_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: 117 Temperature: 0.950000 Total energy: -933.150974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.150974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.750974 (E_RNA) where: Base-Base interactions energy: -584.578 where: short stacking energy: -267.095 Base-Backbone interact. energy: 2.376 local terms energy: -300.548376 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -81.878 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -836.257335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.257335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.257335 (E_RNA) where: Base-Base interactions energy: -535.920 where: short stacking energy: -261.551 Base-Backbone interact. energy: -0.155 local terms energy: -300.182687 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -84.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -837.923905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.923905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.523905 (E_RNA) where: Base-Base interactions energy: -537.987 where: short stacking energy: -220.087 Base-Backbone interact. energy: -2.176 local terms energy: -247.361575 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -64.113 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -801.564393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.564393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.164393 (E_RNA) where: Base-Base interactions energy: -503.219 where: short stacking energy: -231.820 Base-Backbone interact. energy: 0.568 local terms energy: -248.513896 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -712.749363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.749363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.349363 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -201.583 Base-Backbone interact. energy: -1.149 local terms energy: -239.944830 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: -50.400 (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: 117 Temperature: 1.200000 Total energy: -543.311833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911833 (E_RNA) where: Base-Base interactions energy: -282.537 where: short stacking energy: -152.447 Base-Backbone interact. energy: 4.721 local terms energy: -215.095870 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: -50.400 (S_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: 117 Temperature: 1.250000 Total energy: -514.070844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.070844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.470844 (E_RNA) where: Base-Base interactions energy: -272.793 where: short stacking energy: -125.486 Base-Backbone interact. energy: -0.569 local terms energy: -192.108292 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -442.589182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.589182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.189182 (E_RNA) where: Base-Base interactions energy: -225.411 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.264 local terms energy: -166.513451 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -239.729595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.729595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.729595 (E_RNA) where: Base-Base interactions energy: -85.849 where: short stacking energy: -64.904 Base-Backbone interact. energy: 1.232 local terms energy: -155.113241 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: 5.528 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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -991.141470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.141470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.741470 (E_RNA) where: Base-Base interactions energy: -644.483 where: short stacking energy: -295.410 Base-Backbone interact. energy: -0.388 local terms energy: -295.871358 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: -50.400 (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: 118 Temperature: 0.950000 Total energy: -927.539310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.539310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.139310 (E_RNA) where: Base-Base interactions energy: -592.112 where: short stacking energy: -248.724 Base-Backbone interact. energy: 2.015 local terms energy: -287.042390 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -839.905884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.905884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.905884 (E_RNA) where: Base-Base interactions energy: -553.333 where: short stacking energy: -284.025 Base-Backbone interact. energy: -0.769 local terms energy: -285.804121 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -86.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -882.160257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.160257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.360257 (E_RNA) where: Base-Base interactions energy: -567.238 where: short stacking energy: -249.272 Base-Backbone interact. energy: 2.834 local terms energy: -270.956822 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: -46.800 (S_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: 118 Temperature: 1.100000 Total energy: -853.483820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.483820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.083820 (E_RNA) where: Base-Base interactions energy: -530.240 where: short stacking energy: -246.567 Base-Backbone interact. energy: -1.034 local terms energy: -271.809282 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -73.661 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -708.686731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.686731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.286731 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -219.271 Base-Backbone interact. energy: -0.082 local terms energy: -207.627589 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -575.719657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.719657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.319657 (E_RNA) where: Base-Base interactions energy: -323.622 where: short stacking energy: -140.836 Base-Backbone interact. energy: -1.596 local terms energy: -200.101173 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: -50.400 (S_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: 118 Temperature: 1.250000 Total energy: -522.707243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.307243 (E_RNA) where: Base-Base interactions energy: -284.436 where: short stacking energy: -150.062 Base-Backbone interact. energy: -1.816 local terms energy: -186.055763 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -442.095318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.495318 (E_RNA) where: Base-Base interactions energy: -203.851 where: short stacking energy: -105.817 Base-Backbone interact. energy: -1.509 local terms energy: -188.135356 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -240.288485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.288485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.288485 (E_RNA) where: Base-Base interactions energy: -90.082 where: short stacking energy: -81.583 Base-Backbone interact. energy: 0.054 local terms energy: -150.260739 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: 6.509 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: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -988.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.883453 (E_RNA) where: Base-Base interactions energy: -631.212 where: short stacking energy: -288.460 Base-Backbone interact. energy: -0.990 local terms energy: -305.681248 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: -50.400 (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: 119 Temperature: 0.950000 Total energy: -935.699666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.699666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.699666 (E_RNA) where: Base-Base interactions energy: -591.220 where: short stacking energy: -259.384 Base-Backbone interact. energy: -0.024 local terms energy: -299.455971 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -78.133 Dist. restrs. and SS energy: -45.000 (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: 119 Temperature: 1.000000 Total energy: -837.544751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.544751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.544751 (E_RNA) where: Base-Base interactions energy: -561.177 where: short stacking energy: -270.734 Base-Backbone interact. energy: -0.474 local terms energy: -275.893443 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -82.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -836.516370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.516370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.116370 (E_RNA) where: Base-Base interactions energy: -526.617 where: short stacking energy: -224.961 Base-Backbone interact. energy: 0.024 local terms energy: -259.523066 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -823.261565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.261565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.861565 (E_RNA) where: Base-Base interactions energy: -497.807 where: short stacking energy: -244.433 Base-Backbone interact. energy: 0.556 local terms energy: -275.610448 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -749.274797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.274797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.674797 (E_RNA) where: Base-Base interactions energy: -445.866 where: short stacking energy: -213.635 Base-Backbone interact. energy: -0.973 local terms energy: -253.835588 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -579.467476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.467476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.867476 (E_RNA) where: Base-Base interactions energy: -297.690 where: short stacking energy: -150.724 Base-Backbone interact. energy: 2.034 local terms energy: -235.211628 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -510.079498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.079498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.479498 (E_RNA) where: Base-Base interactions energy: -258.969 where: short stacking energy: -133.370 Base-Backbone interact. energy: 0.223 local terms energy: -202.733319 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -486.537591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.537591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.137591 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -124.947 Base-Backbone interact. energy: 0.974 local terms energy: -181.451860 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -247.951138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.951138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.951138 (E_RNA) where: Base-Base interactions energy: -94.211 where: short stacking energy: -69.467 Base-Backbone interact. energy: 1.234 local terms energy: -154.973999 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -11.910 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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -973.884516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.884516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.484516 (E_RNA) where: Base-Base interactions energy: -613.561 where: short stacking energy: -278.838 Base-Backbone interact. energy: -0.507 local terms energy: -309.416476 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -88.992 Dist. restrs. and SS energy: -50.400 (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: 120 Temperature: 0.950000 Total energy: -946.616994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.616994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.216994 (E_RNA) where: Base-Base interactions energy: -600.452 where: short stacking energy: -277.102 Base-Backbone interact. energy: -0.856 local terms energy: -294.909518 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -86.808 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -889.297728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.297728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.897728 (E_RNA) where: Base-Base interactions energy: -558.561 where: short stacking energy: -242.097 Base-Backbone interact. energy: -1.098 local terms energy: -279.238719 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -792.257934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.257934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.257934 (E_RNA) where: Base-Base interactions energy: -518.981 where: short stacking energy: -253.878 Base-Backbone interact. energy: 0.018 local terms energy: -273.294417 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -800.666605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.666605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.266605 (E_RNA) where: Base-Base interactions energy: -485.213 where: short stacking energy: -225.544 Base-Backbone interact. energy: 1.125 local terms energy: -266.178978 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -66.665 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -723.841357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.841357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.241357 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -189.039 Base-Backbone interact. energy: -0.217 local terms energy: -241.315902 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -582.368082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.968082 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.166 local terms energy: -205.505868 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -509.244944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.844944 (E_RNA) where: Base-Base interactions energy: -257.240 where: short stacking energy: -119.390 Base-Backbone interact. energy: 1.226 local terms energy: -202.830168 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -524.034564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.034564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.634564 (E_RNA) where: Base-Base interactions energy: -282.901 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.726 local terms energy: -190.008220 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -228.651570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.651570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.651570 (E_RNA) where: Base-Base interactions energy: -81.822 where: short stacking energy: -66.320 Base-Backbone interact. energy: 4.949 local terms energy: -151.777897 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: 3.502 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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -972.892683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.892683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.492683 (E_RNA) where: Base-Base interactions energy: -624.908 where: short stacking energy: -286.191 Base-Backbone interact. energy: 0.775 local terms energy: -298.359861 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -85.162 Dist. restrs. and SS energy: -50.400 (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: 121 Temperature: 0.950000 Total energy: -947.890602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.890602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.290602 (E_RNA) where: Base-Base interactions energy: -597.783 where: short stacking energy: -277.768 Base-Backbone interact. energy: -2.108 local terms energy: -299.399407 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -89.704 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -886.969355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.969355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.569355 (E_RNA) where: Base-Base interactions energy: -556.255 where: short stacking energy: -239.611 Base-Backbone interact. energy: -1.028 local terms energy: -279.285935 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -75.899 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -810.244763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.244763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.244763 (E_RNA) where: Base-Base interactions energy: -519.305 where: short stacking energy: -255.716 Base-Backbone interact. energy: -0.545 local terms energy: -290.394654 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -825.875643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.875643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.475643 (E_RNA) where: Base-Base interactions energy: -516.143 where: short stacking energy: -237.640 Base-Backbone interact. energy: -0.588 local terms energy: -258.744920 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -735.571894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.571894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.971894 (E_RNA) where: Base-Base interactions energy: -465.527 where: short stacking energy: -185.738 Base-Backbone interact. energy: -0.526 local terms energy: -220.919389 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -566.962770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.162770 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -164.094 Base-Backbone interact. energy: -1.265 local terms energy: -189.314868 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -578.280559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.280559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880559 (E_RNA) where: Base-Base interactions energy: -307.747 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.543 local terms energy: -219.590568 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -511.414894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.414894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.814894 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -132.690 Base-Backbone interact. energy: -0.695 local terms energy: -200.201289 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -230.393968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.393968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.393968 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.396 local terms energy: -156.259452 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: 8.231 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -955.248870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.248870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.848870 (E_RNA) where: Base-Base interactions energy: -605.348 where: short stacking energy: -281.950 Base-Backbone interact. energy: -1.358 local terms energy: -298.143308 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -84.147 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -945.041371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.041371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.641371 (E_RNA) where: Base-Base interactions energy: -603.257 where: short stacking energy: -277.003 Base-Backbone interact. energy: -0.172 local terms energy: -291.212374 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -80.280 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -834.845005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.845005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.845005 (E_RNA) where: Base-Base interactions energy: -552.409 where: short stacking energy: -275.972 Base-Backbone interact. energy: -0.321 local terms energy: -282.115284 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -78.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -864.621742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.621742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.821742 (E_RNA) where: Base-Base interactions energy: -563.618 where: short stacking energy: -229.384 Base-Backbone interact. energy: -0.417 local terms energy: -253.786453 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -730.507416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.507416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.107416 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -203.147 Base-Backbone interact. energy: -0.974 local terms energy: -240.892554 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -790.269496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.269496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.869496 (E_RNA) where: Base-Base interactions energy: -496.100 where: short stacking energy: -234.039 Base-Backbone interact. energy: -0.395 local terms energy: -243.374837 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -632.264564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.264564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.464564 (E_RNA) where: Base-Base interactions energy: -362.523 where: short stacking energy: -170.287 Base-Backbone interact. energy: 0.415 local terms energy: -223.356716 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -529.192145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.192145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.592145 (E_RNA) where: Base-Base interactions energy: -294.501 where: short stacking energy: -156.344 Base-Backbone interact. energy: 0.427 local terms energy: -186.518219 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -501.087134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.087134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487134 (E_RNA) where: Base-Base interactions energy: -256.832 where: short stacking energy: -110.762 Base-Backbone interact. energy: 0.572 local terms energy: -196.227378 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -253.295266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.295266 (E_RNA) where: Base-Base interactions energy: -95.931 where: short stacking energy: -72.596 Base-Backbone interact. energy: -1.008 local terms energy: -156.356184 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: 2.708 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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -980.038824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.038824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.638824 (E_RNA) where: Base-Base interactions energy: -623.151 where: short stacking energy: -294.805 Base-Backbone interact. energy: 0.228 local terms energy: -306.716237 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -92.122 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -969.503489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.503489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.103489 (E_RNA) where: Base-Base interactions energy: -632.094 where: short stacking energy: -284.291 Base-Backbone interact. energy: -1.476 local terms energy: -285.533436 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -826.877605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.877605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.877605 (E_RNA) where: Base-Base interactions energy: -566.805 where: short stacking energy: -261.715 Base-Backbone interact. energy: -0.430 local terms energy: -259.642118 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -72.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -843.470785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.470785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.870785 (E_RNA) where: Base-Base interactions energy: -524.101 where: short stacking energy: -236.193 Base-Backbone interact. energy: -0.990 local terms energy: -269.779554 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -77.324 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -700.715991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.715991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.715991 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -211.745 Base-Backbone interact. energy: -0.486 local terms energy: -254.387670 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -774.281761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.281761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.881761 (E_RNA) where: Base-Base interactions energy: -490.429 where: short stacking energy: -208.016 Base-Backbone interact. energy: -1.326 local terms energy: -232.127369 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -621.074349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.074349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674349 (E_RNA) where: Base-Base interactions energy: -360.694 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.749 local terms energy: -209.231749 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -498.465708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.465708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.865708 (E_RNA) where: Base-Base interactions energy: -261.854 where: short stacking energy: -125.512 Base-Backbone interact. energy: 0.668 local terms energy: -188.679444 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -511.697085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.697085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.897085 (E_RNA) where: Base-Base interactions energy: -276.910 where: short stacking energy: -131.776 Base-Backbone interact. energy: -1.061 local terms energy: -186.926406 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -233.940790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.940790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.940790 (E_RNA) where: Base-Base interactions energy: -94.647 where: short stacking energy: -76.417 Base-Backbone interact. energy: 1.467 local terms energy: -140.760997 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -2.369 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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -982.675373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.675373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.275373 (E_RNA) where: Base-Base interactions energy: -638.222 where: short stacking energy: -261.895 Base-Backbone interact. energy: -0.805 local terms energy: -293.248637 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -83.350 Dist. restrs. and SS energy: -50.400 (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: 124 Temperature: 0.950000 Total energy: -955.940253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.940253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.540253 (E_RNA) where: Base-Base interactions energy: -599.341 where: short stacking energy: -271.317 Base-Backbone interact. energy: -0.201 local terms energy: -305.998155 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -88.001 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -889.586869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.586869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.186869 (E_RNA) where: Base-Base interactions energy: -548.418 where: short stacking energy: -250.881 Base-Backbone interact. energy: -0.488 local terms energy: -290.280739 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -798.918179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.918179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.918179 (E_RNA) where: Base-Base interactions energy: -524.785 where: short stacking energy: -272.370 Base-Backbone interact. energy: 0.177 local terms energy: -274.310025 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -81.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -789.575104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.575104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.775104 (E_RNA) where: Base-Base interactions energy: -493.355 where: short stacking energy: -231.451 Base-Backbone interact. energy: -0.934 local terms energy: -248.486381 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: -46.800 (S_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: 124 Temperature: 1.150000 Total energy: -675.386068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.386068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.786068 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -190.765 Base-Backbone interact. energy: -0.525 local terms energy: -216.039074 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -630.350260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.350260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750260 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.968 local terms energy: -211.884647 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -515.471304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.471304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.071304 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -114.831 Base-Backbone interact. energy: -1.373 local terms energy: -198.829917 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -511.933371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.933371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.533371 (E_RNA) where: Base-Base interactions energy: -261.597 where: short stacking energy: -126.860 Base-Backbone interact. energy: -1.055 local terms energy: -198.881695 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -225.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.408029 (E_RNA) where: Base-Base interactions energy: -80.100 where: short stacking energy: -76.643 Base-Backbone interact. energy: 0.195 local terms energy: -145.503099 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -1.783 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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -969.402181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.402181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.002181 (E_RNA) where: Base-Base interactions energy: -612.034 where: short stacking energy: -279.726 Base-Backbone interact. energy: -1.859 local terms energy: -305.109140 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -91.617 Dist. restrs. and SS energy: -50.400 (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: 125 Temperature: 0.950000 Total energy: -954.187275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.187275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.787275 (E_RNA) where: Base-Base interactions energy: -618.153 where: short stacking energy: -283.200 Base-Backbone interact. energy: -0.724 local terms energy: -284.910074 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -91.839 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -922.323215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.323215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.923215 (E_RNA) where: Base-Base interactions energy: -578.835 where: short stacking energy: -275.961 Base-Backbone interact. energy: -0.801 local terms energy: -292.287098 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -64.781 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -826.161557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.161557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.761557 (E_RNA) where: Base-Base interactions energy: -500.489 where: short stacking energy: -240.874 Base-Backbone interact. energy: -0.311 local terms energy: -274.961393 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -782.887616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.887616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.887616 (E_RNA) where: Base-Base interactions energy: -517.464 where: short stacking energy: -254.458 Base-Backbone interact. energy: -1.305 local terms energy: -264.118684 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -661.870141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.870141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470141 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -178.477 Base-Backbone interact. energy: 1.342 local terms energy: -233.132074 where: bonds (distance) C4'-P energy: -55.737 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -623.896932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.896932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296932 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -158.806 Base-Backbone interact. energy: 0.251 local terms energy: -202.744497 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -492.571493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.571493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.571493 (E_RNA) where: Base-Base interactions energy: -249.474 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.062 local terms energy: -198.035708 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: -45.000 (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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -533.754222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.754222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.154222 (E_RNA) where: Base-Base interactions energy: -283.275 where: short stacking energy: -127.637 Base-Backbone interact. energy: -0.910 local terms energy: -200.969841 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -221.707974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.707974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.707974 (E_RNA) where: Base-Base interactions energy: -72.872 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.303 local terms energy: -148.532397 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: 6.344 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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -969.816863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.816863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.216863 (E_RNA) where: Base-Base interactions energy: -617.428 where: short stacking energy: -272.565 Base-Backbone interact. energy: -0.620 local terms energy: -303.169005 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -77.537 Dist. restrs. and SS energy: -48.600 (S_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: 126 Temperature: 0.950000 Total energy: -967.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.729422 (E_RNA) where: Base-Base interactions energy: -630.080 where: short stacking energy: -286.743 Base-Backbone interact. energy: -0.692 local terms energy: -285.957387 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -89.188 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -844.915699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.915699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.515699 (E_RNA) where: Base-Base interactions energy: -525.005 where: short stacking energy: -246.966 Base-Backbone interact. energy: -0.595 local terms energy: -268.915737 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -898.014770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.014770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.614770 (E_RNA) where: Base-Base interactions energy: -574.252 where: short stacking energy: -258.167 Base-Backbone interact. energy: -0.367 local terms energy: -272.995777 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -761.750367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.750367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.750367 (E_RNA) where: Base-Base interactions energy: -497.778 where: short stacking energy: -241.169 Base-Backbone interact. energy: 1.231 local terms energy: -265.203451 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -76.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -658.554427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.554427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154427 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -177.318 Base-Backbone interact. energy: -1.029 local terms energy: -219.796381 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -645.892784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.892784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292784 (E_RNA) where: Base-Base interactions energy: -373.301 where: short stacking energy: -179.105 Base-Backbone interact. energy: 1.474 local terms energy: -225.466170 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -482.693591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.693591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293591 (E_RNA) where: Base-Base interactions energy: -242.013 where: short stacking energy: -104.339 Base-Backbone interact. energy: -0.716 local terms energy: -189.564769 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -504.895962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.895962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.295962 (E_RNA) where: Base-Base interactions energy: -273.845 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.353 local terms energy: -182.098001 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -230.539013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.539013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.539013 (E_RNA) where: Base-Base interactions energy: -90.126 where: short stacking energy: -74.183 Base-Backbone interact. energy: 4.958 local terms energy: -145.371345 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: 5.724 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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -990.772760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.772760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.372760 (E_RNA) where: Base-Base interactions energy: -637.447 where: short stacking energy: -288.728 Base-Backbone interact. energy: -1.204 local terms energy: -301.721740 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -91.721 Dist. restrs. and SS energy: -50.400 (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: 127 Temperature: 0.950000 Total energy: -961.380920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.380920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.980920 (E_RNA) where: Base-Base interactions energy: -599.748 where: short stacking energy: -287.411 Base-Backbone interact. energy: -0.570 local terms energy: -310.662877 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -876.595822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.595822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.195822 (E_RNA) where: Base-Base interactions energy: -556.778 where: short stacking energy: -253.729 Base-Backbone interact. energy: -0.827 local terms energy: -268.590397 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -863.762975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.762975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.362975 (E_RNA) where: Base-Base interactions energy: -551.367 where: short stacking energy: -253.341 Base-Backbone interact. energy: 0.689 local terms energy: -262.684883 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -764.143306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.143306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.143306 (E_RNA) where: Base-Base interactions energy: -494.096 where: short stacking energy: -234.224 Base-Backbone interact. energy: 2.309 local terms energy: -272.356948 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -682.971067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.971067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.571067 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -187.257 Base-Backbone interact. energy: 1.168 local terms energy: -249.954455 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -614.254320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.254320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654320 (E_RNA) where: Base-Base interactions energy: -349.697 where: short stacking energy: -153.569 Base-Backbone interact. energy: -1.321 local terms energy: -214.636494 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -532.763587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.763587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163587 (E_RNA) where: Base-Base interactions energy: -291.293 where: short stacking energy: -119.259 Base-Backbone interact. energy: -2.724 local terms energy: -190.146772 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -488.432662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.432662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.032662 (E_RNA) where: Base-Base interactions energy: -267.543 where: short stacking energy: -117.661 Base-Backbone interact. energy: -1.548 local terms energy: -168.942130 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -230.917074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.917074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.917074 (E_RNA) where: Base-Base interactions energy: -95.099 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.776 local terms energy: -135.041957 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: 9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -976.816811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.816811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.416811 (E_RNA) where: Base-Base interactions energy: -613.362 where: short stacking energy: -274.021 Base-Backbone interact. energy: -0.215 local terms energy: -312.840430 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -87.134 Dist. restrs. and SS energy: -50.400 (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: 128 Temperature: 0.950000 Total energy: -955.421274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.421274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.021274 (E_RNA) where: Base-Base interactions energy: -622.604 where: short stacking energy: -296.776 Base-Backbone interact. energy: -1.322 local terms energy: -281.095021 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -86.065 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -908.553314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.553314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.153314 (E_RNA) where: Base-Base interactions energy: -578.405 where: short stacking energy: -280.994 Base-Backbone interact. energy: -0.739 local terms energy: -279.009018 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -83.269 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -839.333876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.333876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.933876 (E_RNA) where: Base-Base interactions energy: -522.931 where: short stacking energy: -239.997 Base-Backbone interact. energy: -0.197 local terms energy: -265.805824 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -796.820545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.820545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.820545 (E_RNA) where: Base-Base interactions energy: -520.733 where: short stacking energy: -241.593 Base-Backbone interact. energy: -0.184 local terms energy: -275.903043 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -635.420392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.420392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020392 (E_RNA) where: Base-Base interactions energy: -370.699 where: short stacking energy: -181.699 Base-Backbone interact. energy: -0.533 local terms energy: -213.788701 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -605.688477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.288477 (E_RNA) where: Base-Base interactions energy: -359.773 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.461 local terms energy: -195.054295 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: -50.400 (S_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: 128 Temperature: 1.250000 Total energy: -620.447155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.447155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847155 (E_RNA) where: Base-Base interactions energy: -352.237 where: short stacking energy: -141.266 Base-Backbone interact. energy: 0.843 local terms energy: -220.453687 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -499.725220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.725220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.925220 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -122.784 Base-Backbone interact. energy: 0.051 local terms energy: -192.275743 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -230.505101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.505101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.505101 (E_RNA) where: Base-Base interactions energy: -70.878 where: short stacking energy: -68.748 Base-Backbone interact. energy: -1.724 local terms energy: -157.903048 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -7.076 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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -960.779687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.779687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.379687 (E_RNA) where: Base-Base interactions energy: -625.790 where: short stacking energy: -282.899 Base-Backbone interact. energy: -0.257 local terms energy: -284.333323 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -82.068 Dist. restrs. and SS energy: -50.400 (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: 129 Temperature: 0.950000 Total energy: -955.015369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.015369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.615369 (E_RNA) where: Base-Base interactions energy: -611.784 where: short stacking energy: -289.399 Base-Backbone interact. energy: 0.001 local terms energy: -292.832759 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -898.600892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.600892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.200892 (E_RNA) where: Base-Base interactions energy: -566.600 where: short stacking energy: -264.272 Base-Backbone interact. energy: -0.813 local terms energy: -280.787906 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -81.466 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -853.889274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.889274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.289274 (E_RNA) where: Base-Base interactions energy: -541.330 where: short stacking energy: -248.615 Base-Backbone interact. energy: 3.512 local terms energy: -267.470939 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -77.869 Dist. restrs. and SS energy: -48.600 (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: 129 Temperature: 1.100000 Total energy: -765.576165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.576165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.576165 (E_RNA) where: Base-Base interactions energy: -506.431 where: short stacking energy: -244.264 Base-Backbone interact. energy: -0.312 local terms energy: -258.833373 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -73.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -620.670687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.670687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070687 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -164.251 Base-Backbone interact. energy: 2.143 local terms energy: -220.496896 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -590.843784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443784 (E_RNA) where: Base-Base interactions energy: -337.116 where: short stacking energy: -166.991 Base-Backbone interact. energy: 0.186 local terms energy: -203.513667 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: -50.400 (S_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: 129 Temperature: 1.250000 Total energy: -632.734127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.734127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.134127 (E_RNA) where: Base-Base interactions energy: -354.118 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.918 local terms energy: -229.098223 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -511.323588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.323588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.923588 (E_RNA) where: Base-Base interactions energy: -269.790 where: short stacking energy: -134.002 Base-Backbone interact. energy: 0.073 local terms energy: -191.206134 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -235.273228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.273228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.273228 (E_RNA) where: Base-Base interactions energy: -72.917 where: short stacking energy: -72.101 Base-Backbone interact. energy: 0.569 local terms energy: -162.924724 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -7.412 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: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -988.296220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.296220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.696220 (E_RNA) where: Base-Base interactions energy: -638.723 where: short stacking energy: -288.281 Base-Backbone interact. energy: 0.034 local terms energy: -301.007091 where: bonds (distance) C4'-P energy: -59.240 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -86.027 Dist. restrs. and SS energy: -48.600 (S_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: 130 Temperature: 0.950000 Total energy: -958.000122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.000122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.600122 (E_RNA) where: Base-Base interactions energy: -618.021 where: short stacking energy: -288.902 Base-Backbone interact. energy: -0.981 local terms energy: -288.597955 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -88.543 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -888.995662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.995662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.595662 (E_RNA) where: Base-Base interactions energy: -555.233 where: short stacking energy: -257.773 Base-Backbone interact. energy: -0.005 local terms energy: -283.357035 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -69.675 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -869.433771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.433771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.833771 (E_RNA) where: Base-Base interactions energy: -549.906 where: short stacking energy: -242.587 Base-Backbone interact. energy: -0.783 local terms energy: -270.144991 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: -48.600 (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: 130 Temperature: 1.100000 Total energy: -771.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.562093 (E_RNA) where: Base-Base interactions energy: -520.720 where: short stacking energy: -240.178 Base-Backbone interact. energy: -0.592 local terms energy: -250.249917 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -662.041203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.041203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641203 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -198.566 Base-Backbone interact. energy: -0.609 local terms energy: -217.516855 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -607.259346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.259346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859346 (E_RNA) where: Base-Base interactions energy: -340.835 where: short stacking energy: -150.534 Base-Backbone interact. energy: -1.450 local terms energy: -214.574021 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: -50.400 (S_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: -614.012855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.012855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412855 (E_RNA) where: Base-Base interactions energy: -341.452 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.212 local terms energy: -223.748303 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -495.976564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.976564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.576564 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -135.482 Base-Backbone interact. energy: -1.323 local terms energy: -179.575004 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -257.558126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.558126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.558126 (E_RNA) where: Base-Base interactions energy: -86.686 where: short stacking energy: -77.917 Base-Backbone interact. energy: -1.822 local terms energy: -169.049588 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -0.496 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: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -976.501430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.501430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.101430 (E_RNA) where: Base-Base interactions energy: -614.212 where: short stacking energy: -286.640 Base-Backbone interact. energy: 0.034 local terms energy: -311.923366 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: -50.400 (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: 131 Temperature: 0.950000 Total energy: -949.416322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.416322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.016322 (E_RNA) where: Base-Base interactions energy: -599.541 where: short stacking energy: -276.795 Base-Backbone interact. energy: -0.148 local terms energy: -299.327304 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -866.223271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.223271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.823271 (E_RNA) where: Base-Base interactions energy: -545.365 where: short stacking energy: -263.223 Base-Backbone interact. energy: 1.269 local terms energy: -271.727443 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -852.962594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.962594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.562594 (E_RNA) where: Base-Base interactions energy: -549.022 where: short stacking energy: -246.435 Base-Backbone interact. energy: -0.378 local terms energy: -253.162975 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -72.081 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -774.064935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.064935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.064935 (E_RNA) where: Base-Base interactions energy: -526.007 where: short stacking energy: -252.349 Base-Backbone interact. energy: -0.224 local terms energy: -247.833408 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -83.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -693.810971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.810971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.210971 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -190.230 Base-Backbone interact. energy: 2.876 local terms energy: -211.922298 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -598.801363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201363 (E_RNA) where: Base-Base interactions energy: -334.025 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.042 local terms energy: -216.134360 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -608.776419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.776419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976419 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -159.298 Base-Backbone interact. energy: 1.683 local terms energy: -200.561422 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -419.722299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.722299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.122299 (E_RNA) where: Base-Base interactions energy: -186.059 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.639 local terms energy: -184.424786 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -236.552992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.552992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.552992 (E_RNA) where: Base-Base interactions energy: -96.066 where: short stacking energy: -76.619 Base-Backbone interact. energy: -0.292 local terms energy: -140.195285 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -4.605 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -964.869098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.869098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.469098 (E_RNA) where: Base-Base interactions energy: -606.906 where: short stacking energy: -285.766 Base-Backbone interact. energy: -0.151 local terms energy: -307.412519 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -90.516 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -961.068897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.068897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.668897 (E_RNA) where: Base-Base interactions energy: -613.402 where: short stacking energy: -280.220 Base-Backbone interact. energy: -0.017 local terms energy: -297.250058 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -89.909 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -909.807426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.807426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.407426 (E_RNA) where: Base-Base interactions energy: -586.700 where: short stacking energy: -267.614 Base-Backbone interact. energy: -0.645 local terms energy: -272.062664 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -77.600 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -836.628332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.628332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.228332 (E_RNA) where: Base-Base interactions energy: -528.165 where: short stacking energy: -257.185 Base-Backbone interact. energy: 0.771 local terms energy: -258.834603 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -817.716310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.716310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.716310 (E_RNA) where: Base-Base interactions energy: -539.819 where: short stacking energy: -275.677 Base-Backbone interact. energy: -1.207 local terms energy: -276.690231 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -84.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -707.065831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.065831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.665831 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -188.430 Base-Backbone interact. energy: 0.840 local terms energy: -242.049115 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -590.624019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.224019 (E_RNA) where: Base-Base interactions energy: -347.011 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.339 local terms energy: -192.874199 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: -50.400 (S_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: 132 Temperature: 1.250000 Total energy: -637.484054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.484054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684054 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -182.703 Base-Backbone interact. energy: -0.188 local terms energy: -203.351933 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -433.857660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.857660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.257660 (E_RNA) where: Base-Base interactions energy: -191.155 where: short stacking energy: -101.979 Base-Backbone interact. energy: 1.004 local terms energy: -195.106923 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -248.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.723418 (E_RNA) where: Base-Base interactions energy: -101.060 where: short stacking energy: -89.205 Base-Backbone interact. energy: 0.151 local terms energy: -147.814625 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: 5.267 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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -966.021624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.021624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.621624 (E_RNA) where: Base-Base interactions energy: -614.727 where: short stacking energy: -274.914 Base-Backbone interact. energy: -0.743 local terms energy: -300.151711 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -954.557681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.557681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.757681 (E_RNA) where: Base-Base interactions energy: -616.669 where: short stacking energy: -281.049 Base-Backbone interact. energy: -0.452 local terms energy: -290.636746 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -86.468 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -895.011471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.011471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.411471 (E_RNA) where: Base-Base interactions energy: -584.111 where: short stacking energy: -258.068 Base-Backbone interact. energy: -1.776 local terms energy: -260.524181 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -835.870572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.870572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.470572 (E_RNA) where: Base-Base interactions energy: -502.422 where: short stacking energy: -240.426 Base-Backbone interact. energy: -0.836 local terms energy: -282.212796 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -761.448148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.448148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.448148 (E_RNA) where: Base-Base interactions energy: -504.318 where: short stacking energy: -234.682 Base-Backbone interact. energy: -0.389 local terms energy: -256.741334 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -685.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.063450 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.782 local terms energy: -226.978689 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -557.366819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766819 (E_RNA) where: Base-Base interactions energy: -305.900 where: short stacking energy: -160.599 Base-Backbone interact. energy: 2.401 local terms energy: -205.268006 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -622.184904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.184904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584904 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -148.039 Base-Backbone interact. energy: 0.896 local terms energy: -209.678536 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -440.637943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.637943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037943 (E_RNA) where: Base-Base interactions energy: -227.896 where: short stacking energy: -127.241 Base-Backbone interact. energy: 1.969 local terms energy: -166.110359 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -229.577628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.577628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.577628 (E_RNA) where: Base-Base interactions energy: -97.028 where: short stacking energy: -76.312 Base-Backbone interact. energy: -1.267 local terms energy: -131.281932 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -0.325 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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -981.469731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.469731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.069731 (E_RNA) where: Base-Base interactions energy: -629.124 where: short stacking energy: -292.873 Base-Backbone interact. energy: -0.923 local terms energy: -301.023312 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -87.523 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -949.823024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.823024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.423024 (E_RNA) where: Base-Base interactions energy: -602.472 where: short stacking energy: -287.208 Base-Backbone interact. energy: 0.732 local terms energy: -297.682924 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -85.851 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -903.172275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.172275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.772275 (E_RNA) where: Base-Base interactions energy: -564.229 where: short stacking energy: -266.577 Base-Backbone interact. energy: -0.449 local terms energy: -288.095177 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -76.193 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -822.497745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.497745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.097745 (E_RNA) where: Base-Base interactions energy: -500.005 where: short stacking energy: -248.412 Base-Backbone interact. energy: -0.517 local terms energy: -271.575699 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -786.908779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.908779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.908779 (E_RNA) where: Base-Base interactions energy: -520.910 where: short stacking energy: -232.460 Base-Backbone interact. energy: 0.244 local terms energy: -266.242741 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -708.649646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.649646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.249646 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -188.445 Base-Backbone interact. energy: -1.352 local terms energy: -220.670494 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -650.872442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.872442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472442 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -180.286 Base-Backbone interact. energy: 0.413 local terms energy: -218.840839 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -562.935387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.535387 (E_RNA) where: Base-Base interactions energy: -311.299 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.069 local terms energy: -201.167506 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -461.442755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.442755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.242755 (E_RNA) where: Base-Base interactions energy: -214.003 where: short stacking energy: -110.960 Base-Backbone interact. energy: -1.251 local terms energy: -202.988659 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -227.532334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.532334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.532334 (E_RNA) where: Base-Base interactions energy: -88.519 where: short stacking energy: -67.643 Base-Backbone interact. energy: 4.465 local terms energy: -143.478652 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: 5.685 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -982.198077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.198077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.798077 (E_RNA) where: Base-Base interactions energy: -635.788 where: short stacking energy: -302.989 Base-Backbone interact. energy: 0.596 local terms energy: -296.605943 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -88.612 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -968.297765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.297765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.897765 (E_RNA) where: Base-Base interactions energy: -624.502 where: short stacking energy: -276.476 Base-Backbone interact. energy: -0.570 local terms energy: -292.826047 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -63.573 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -87.700 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -888.955206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.955206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.555206 (E_RNA) where: Base-Base interactions energy: -565.314 where: short stacking energy: -264.766 Base-Backbone interact. energy: -0.245 local terms energy: -272.996152 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -73.171 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -853.908545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.908545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.308545 (E_RNA) where: Base-Base interactions energy: -536.704 where: short stacking energy: -243.081 Base-Backbone interact. energy: 1.421 local terms energy: -270.025848 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -68.753 Dist. restrs. and SS energy: -48.600 (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: 135 Temperature: 1.100000 Total energy: -801.886834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.886834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.886834 (E_RNA) where: Base-Base interactions energy: -543.542 where: short stacking energy: -242.616 Base-Backbone interact. energy: -0.362 local terms energy: -257.982933 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -692.881006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.881006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.481006 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -202.242 Base-Backbone interact. energy: -3.662 local terms energy: -221.988511 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -666.059420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.059420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.659420 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -173.840 Base-Backbone interact. energy: -1.046 local terms energy: -223.468848 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -557.226413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.826413 (E_RNA) where: Base-Base interactions energy: -307.754 where: short stacking energy: -144.932 Base-Backbone interact. energy: 0.825 local terms energy: -199.897424 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -458.858587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.858587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.258587 (E_RNA) where: Base-Base interactions energy: -254.032 where: short stacking energy: -131.070 Base-Backbone interact. energy: 0.282 local terms energy: -156.508565 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -227.427872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.427872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.427872 (E_RNA) where: Base-Base interactions energy: -71.539 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.714 local terms energy: -155.174936 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: 0.045 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: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -968.944694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.944694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.544694 (E_RNA) where: Base-Base interactions energy: -620.808 where: short stacking energy: -278.145 Base-Backbone interact. energy: -0.548 local terms energy: -297.189004 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: -50.400 (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: 136 Temperature: 0.950000 Total energy: -933.805629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.805629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.205629 (E_RNA) where: Base-Base interactions energy: -587.014 where: short stacking energy: -269.303 Base-Backbone interact. energy: -1.901 local terms energy: -296.290640 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -58.427 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -85.033 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -895.465394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.465394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.065394 (E_RNA) where: Base-Base interactions energy: -556.646 where: short stacking energy: -257.959 Base-Backbone interact. energy: -0.678 local terms energy: -287.741939 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -76.415 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -843.047415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.047415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.647415 (E_RNA) where: Base-Base interactions energy: -533.309 where: short stacking energy: -243.561 Base-Backbone interact. energy: 1.472 local terms energy: -260.809832 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -733.282289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.282289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.882289 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -190.160 Base-Backbone interact. energy: -0.628 local terms energy: -232.766425 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -718.554082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.554082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.554082 (E_RNA) where: Base-Base interactions energy: -478.170 where: short stacking energy: -229.269 Base-Backbone interact. energy: 0.762 local terms energy: -241.145374 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -67.846 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -667.999945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.999945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.999945 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -197.925 Base-Backbone interact. energy: -0.255 local terms energy: -215.479293 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -547.023228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.023228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.623228 (E_RNA) where: Base-Base interactions energy: -280.417 where: short stacking energy: -142.612 Base-Backbone interact. energy: -0.188 local terms energy: -216.018132 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -469.056226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.456226 (E_RNA) where: Base-Base interactions energy: -211.396 where: short stacking energy: -116.792 Base-Backbone interact. energy: -1.271 local terms energy: -207.789080 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -230.771696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.771696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.771696 (E_RNA) where: Base-Base interactions energy: -81.338 where: short stacking energy: -62.499 Base-Backbone interact. energy: -1.340 local terms energy: -148.094122 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: 10.491 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: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -974.093126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.093126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.693126 (E_RNA) where: Base-Base interactions energy: -629.211 where: short stacking energy: -308.627 Base-Backbone interact. energy: 1.441 local terms energy: -295.923444 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -89.026 Dist. restrs. and SS energy: -50.400 (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: 137 Temperature: 0.950000 Total energy: -935.684965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.684965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.084965 (E_RNA) where: Base-Base interactions energy: -592.273 where: short stacking energy: -268.379 Base-Backbone interact. energy: 0.574 local terms energy: -295.385362 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -874.363453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.363453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.763453 (E_RNA) where: Base-Base interactions energy: -556.364 where: short stacking energy: -261.996 Base-Backbone interact. energy: -3.268 local terms energy: -266.131138 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -73.372 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -850.314256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.314256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.914256 (E_RNA) where: Base-Base interactions energy: -540.290 where: short stacking energy: -242.595 Base-Backbone interact. energy: -0.446 local terms energy: -259.178130 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -67.627 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -727.095133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.095133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.695133 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -210.133 Base-Backbone interact. energy: 3.936 local terms energy: -250.549398 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -704.483689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.483689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.483689 (E_RNA) where: Base-Base interactions energy: -472.536 where: short stacking energy: -194.626 Base-Backbone interact. energy: 5.856 local terms energy: -237.803739 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -648.108251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.108251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508251 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -174.108 Base-Backbone interact. energy: 3.765 local terms energy: -226.719918 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -535.448413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.848413 (E_RNA) where: Base-Base interactions energy: -295.406 where: short stacking energy: -155.866 Base-Backbone interact. energy: 1.471 local terms energy: -192.913474 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -456.628973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.628973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.028973 (E_RNA) where: Base-Base interactions energy: -227.177 where: short stacking energy: -127.977 Base-Backbone interact. energy: 0.831 local terms energy: -181.682666 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -242.510087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.510087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.510087 (E_RNA) where: Base-Base interactions energy: -70.669 where: short stacking energy: -55.295 Base-Backbone interact. energy: -1.788 local terms energy: -170.053022 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: 5.770 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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -978.072151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.072151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.672151 (E_RNA) where: Base-Base interactions energy: -635.250 where: short stacking energy: -291.917 Base-Backbone interact. energy: -0.135 local terms energy: -292.286563 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -93.219 Dist. restrs. and SS energy: -50.400 (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: 138 Temperature: 0.950000 Total energy: -944.632629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.632629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.232629 (E_RNA) where: Base-Base interactions energy: -597.980 where: short stacking energy: -277.025 Base-Backbone interact. energy: -0.064 local terms energy: -296.188451 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -905.595231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.595231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.995231 (E_RNA) where: Base-Base interactions energy: -579.420 where: short stacking energy: -283.393 Base-Backbone interact. energy: -0.545 local terms energy: -277.030617 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -84.386 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -863.774049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.774049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.174049 (E_RNA) where: Base-Base interactions energy: -544.247 where: short stacking energy: -233.754 Base-Backbone interact. energy: -0.217 local terms energy: -270.709437 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -72.192 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -729.006528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.006528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.606528 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -210.048 Base-Backbone interact. energy: -1.126 local terms energy: -244.852378 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -666.238311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.238311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.238311 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -213.345 Base-Backbone interact. energy: 0.479 local terms energy: -244.840864 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -59.899 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -662.227433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.227433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.627433 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -178.343 Base-Backbone interact. energy: -0.576 local terms energy: -222.097574 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -542.405962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805962 (E_RNA) where: Base-Base interactions energy: -301.907 where: short stacking energy: -151.051 Base-Backbone interact. energy: 2.214 local terms energy: -194.112999 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -478.569494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.569494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.969494 (E_RNA) where: Base-Base interactions energy: -266.342 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.757 local terms energy: -162.870292 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -220.126494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.126494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.126494 (E_RNA) where: Base-Base interactions energy: -74.564 where: short stacking energy: -65.843 Base-Backbone interact. energy: 1.304 local terms energy: -146.866367 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: 2.959 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: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -994.766537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.766537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.366537 (E_RNA) where: Base-Base interactions energy: -620.334 where: short stacking energy: -296.479 Base-Backbone interact. energy: -0.248 local terms energy: -323.784788 where: bonds (distance) C4'-P energy: -63.442 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -93.072 Dist. restrs. and SS energy: -50.400 (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: 139 Temperature: 0.950000 Total energy: -917.771400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.771400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.171400 (E_RNA) where: Base-Base interactions energy: -572.280 where: short stacking energy: -254.594 Base-Backbone interact. energy: -0.622 local terms energy: -296.269154 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -81.367 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -931.015965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.015965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.415965 (E_RNA) where: Base-Base interactions energy: -589.870 where: short stacking energy: -260.033 Base-Backbone interact. energy: -0.209 local terms energy: -292.336115 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -82.581 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -852.266137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.266137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.866137 (E_RNA) where: Base-Base interactions energy: -539.085 where: short stacking energy: -241.241 Base-Backbone interact. energy: -0.322 local terms energy: -262.458970 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -71.071 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -693.438802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.438802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.038802 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -205.891 Base-Backbone interact. energy: -1.357 local terms energy: -242.426585 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -691.021689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.021689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.421689 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -182.285 Base-Backbone interact. energy: -0.949 local terms energy: -222.795557 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -660.765841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.765841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.765841 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -201.973 Base-Backbone interact. energy: -0.359 local terms energy: -232.277443 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -541.569146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.569146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.169146 (E_RNA) where: Base-Base interactions energy: -285.064 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.936 local terms energy: -205.168634 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -441.219082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.219082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.619082 (E_RNA) where: Base-Base interactions energy: -220.816 where: short stacking energy: -121.336 Base-Backbone interact. energy: 0.485 local terms energy: -172.288753 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -224.608436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.608436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.608436 (E_RNA) where: Base-Base interactions energy: -89.734 where: short stacking energy: -77.618 Base-Backbone interact. energy: -0.708 local terms energy: -134.166382 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: 5.041 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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -993.324607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.324607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.724607 (E_RNA) where: Base-Base interactions energy: -642.456 where: short stacking energy: -294.060 Base-Backbone interact. energy: 0.563 local terms energy: -302.832179 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -87.084 Dist. restrs. and SS energy: -48.600 (S_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: 140 Temperature: 0.950000 Total energy: -930.224345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.224345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.624345 (E_RNA) where: Base-Base interactions energy: -579.366 where: short stacking energy: -277.488 Base-Backbone interact. energy: -0.433 local terms energy: -301.825263 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -85.305 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -913.429948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.429948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.029948 (E_RNA) where: Base-Base interactions energy: -585.460 where: short stacking energy: -255.462 Base-Backbone interact. energy: 0.820 local terms energy: -278.390150 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -830.037092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.037092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.437092 (E_RNA) where: Base-Base interactions energy: -513.479 where: short stacking energy: -240.636 Base-Backbone interact. energy: -0.921 local terms energy: -267.036810 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -718.339332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.339332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.939332 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -213.713 Base-Backbone interact. energy: -0.584 local terms energy: -248.575930 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -679.982153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.982153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.582153 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -185.438 Base-Backbone interact. energy: -0.132 local terms energy: -230.680882 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: -50.400 (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: 140 Temperature: 1.200000 Total energy: -624.580028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.580028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.580028 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -182.128 Base-Backbone interact. energy: -1.336 local terms energy: -225.893946 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -523.347762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.347762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.347762 (E_RNA) where: Base-Base interactions energy: -267.637 where: short stacking energy: -132.598 Base-Backbone interact. energy: 1.270 local terms energy: -211.981009 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -449.261300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.261300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.861300 (E_RNA) where: Base-Base interactions energy: -204.425 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.394 local terms energy: -194.042608 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -259.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.288052 (E_RNA) where: Base-Base interactions energy: -114.557 where: short stacking energy: -71.524 Base-Backbone interact. energy: -1.682 local terms energy: -143.048994 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: 5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1012.168194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.168194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.568194 (E_RNA) where: Base-Base interactions energy: -657.523 where: short stacking energy: -301.101 Base-Backbone interact. energy: -0.258 local terms energy: -305.786591 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -88.494 Dist. restrs. and SS energy: -48.600 (S_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: 141 Temperature: 0.950000 Total energy: -913.256877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.256877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.856877 (E_RNA) where: Base-Base interactions energy: -589.875 where: short stacking energy: -273.924 Base-Backbone interact. energy: -0.482 local terms energy: -272.499918 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -938.208545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.208545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.808545 (E_RNA) where: Base-Base interactions energy: -595.149 where: short stacking energy: -274.688 Base-Backbone interact. energy: 0.209 local terms energy: -292.868408 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -80.813 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -832.666597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.666597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.266597 (E_RNA) where: Base-Base interactions energy: -516.345 where: short stacking energy: -251.988 Base-Backbone interact. energy: 0.447 local terms energy: -266.368124 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -690.020571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.020571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.620571 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -208.613 Base-Backbone interact. energy: -0.661 local terms energy: -236.768234 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -748.319361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.319361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.919361 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -213.704 Base-Backbone interact. energy: 1.222 local terms energy: -247.040218 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: -50.400 (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: 141 Temperature: 1.200000 Total energy: -612.485638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.485638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.485638 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -182.095 Base-Backbone interact. energy: 0.624 local terms energy: -209.203797 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -542.011994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.011994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611994 (E_RNA) where: Base-Base interactions energy: -311.976 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.617 local terms energy: -179.018535 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -439.292741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.292741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892741 (E_RNA) where: Base-Base interactions energy: -216.346 where: short stacking energy: -120.412 Base-Backbone interact. energy: 0.473 local terms energy: -173.019841 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -245.548527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.548527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.548527 (E_RNA) where: Base-Base interactions energy: -86.701 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.514 local terms energy: -158.333421 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: 1.099 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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1016.936463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.936463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.536463 (E_RNA) where: Base-Base interactions energy: -654.818 where: short stacking energy: -308.112 Base-Backbone interact. energy: -1.042 local terms energy: -310.675687 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -66.689 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -94.570 Dist. restrs. and SS energy: -50.400 (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: 142 Temperature: 0.950000 Total energy: -908.930228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.930228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.530228 (E_RNA) where: Base-Base interactions energy: -583.507 where: short stacking energy: -249.832 Base-Backbone interact. energy: -0.860 local terms energy: -274.163326 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -931.047988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.047988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.447988 (E_RNA) where: Base-Base interactions energy: -587.982 where: short stacking energy: -265.616 Base-Backbone interact. energy: -1.037 local terms energy: -293.429292 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -86.680 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -841.265835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.265835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.665835 (E_RNA) where: Base-Base interactions energy: -528.442 where: short stacking energy: -234.326 Base-Backbone interact. energy: -0.392 local terms energy: -263.832441 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -735.433120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.433120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.033120 (E_RNA) where: Base-Base interactions energy: -445.214 where: short stacking energy: -184.701 Base-Backbone interact. energy: -0.742 local terms energy: -239.076660 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -715.518498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.518498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.118498 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -203.293 Base-Backbone interact. energy: -0.850 local terms energy: -236.851052 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -534.664080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.664080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.264080 (E_RNA) where: Base-Base interactions energy: -304.746 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.317 local terms energy: -179.201564 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: -50.400 (S_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: 142 Temperature: 1.250000 Total energy: -570.963459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.963459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963459 (E_RNA) where: Base-Base interactions energy: -362.336 where: short stacking energy: -162.345 Base-Backbone interact. energy: -1.346 local terms energy: -207.280935 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -433.237722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.237722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.237722 (E_RNA) where: Base-Base interactions energy: -215.221 where: short stacking energy: -110.151 Base-Backbone interact. energy: -2.044 local terms energy: -170.972244 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: -45.000 (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: 142 Temperature: 1.350000 Total energy: -238.893585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.893585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.893585 (E_RNA) where: Base-Base interactions energy: -71.848 where: short stacking energy: -63.218 Base-Backbone interact. energy: -1.283 local terms energy: -165.761876 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -6.387 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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -994.013787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.013787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.613787 (E_RNA) where: Base-Base interactions energy: -638.251 where: short stacking energy: -282.167 Base-Backbone interact. energy: -0.824 local terms energy: -304.538396 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -92.476 Dist. restrs. and SS energy: -50.400 (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: 143 Temperature: 0.950000 Total energy: -947.971223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.971223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.571223 (E_RNA) where: Base-Base interactions energy: -600.069 where: short stacking energy: -281.953 Base-Backbone interact. energy: -0.385 local terms energy: -297.116376 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -88.659 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -884.365642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.365642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.965642 (E_RNA) where: Base-Base interactions energy: -565.021 where: short stacking energy: -256.655 Base-Backbone interact. energy: -0.091 local terms energy: -268.854171 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -835.200409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.200409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.600409 (E_RNA) where: Base-Base interactions energy: -518.203 where: short stacking energy: -245.668 Base-Backbone interact. energy: -0.549 local terms energy: -267.847653 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -756.796890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.796890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.996890 (E_RNA) where: Base-Base interactions energy: -473.726 where: short stacking energy: -210.479 Base-Backbone interact. energy: -0.147 local terms energy: -236.124439 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: -46.800 (S_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: 143 Temperature: 1.150000 Total energy: -667.676206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.676206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276206 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -177.885 Base-Backbone interact. energy: -1.213 local terms energy: -228.277264 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -535.486010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.486010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.886010 (E_RNA) where: Base-Base interactions energy: -274.434 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.229 local terms energy: -212.681113 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -564.574296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574296 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.622 local terms energy: -216.901847 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -455.934418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.934418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.134418 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -99.737 Base-Backbone interact. energy: -2.785 local terms energy: -165.038823 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -249.495268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.495268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.495268 (E_RNA) where: Base-Base interactions energy: -81.086 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.572 local terms energy: -167.836313 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: 2.579 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: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1004.727187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.727187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.127187 (E_RNA) where: Base-Base interactions energy: -646.745 where: short stacking energy: -300.226 Base-Backbone interact. energy: -0.011 local terms energy: -309.371099 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -95.014 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -937.331785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.331785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.931785 (E_RNA) where: Base-Base interactions energy: -592.258 where: short stacking energy: -282.121 Base-Backbone interact. energy: -0.592 local terms energy: -294.081115 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -84.107 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -898.505266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.505266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.105266 (E_RNA) where: Base-Base interactions energy: -562.933 where: short stacking energy: -250.581 Base-Backbone interact. energy: -1.121 local terms energy: -284.050521 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -78.090 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -868.105440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.105440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.505440 (E_RNA) where: Base-Base interactions energy: -535.650 where: short stacking energy: -247.338 Base-Backbone interact. energy: -2.336 local terms energy: -281.519810 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -736.167108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.167108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.767108 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.229 local terms energy: -245.959511 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -52.764 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -667.450695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.450695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.850695 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.934 local terms energy: -236.864615 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -603.790388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790388 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -173.235 Base-Backbone interact. energy: -1.402 local terms energy: -228.574378 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -515.661558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.661558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061558 (E_RNA) where: Base-Base interactions energy: -287.726 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.501 local terms energy: -178.834482 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -440.558819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.558819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958819 (E_RNA) where: Base-Base interactions energy: -205.062 where: short stacking energy: -103.419 Base-Backbone interact. energy: 0.204 local terms energy: -187.100468 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -237.414274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.414274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.414274 (E_RNA) where: Base-Base interactions energy: -68.287 where: short stacking energy: -51.806 Base-Backbone interact. energy: -1.338 local terms energy: -167.789108 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: 3.764 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: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -998.440688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.440688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.840688 (E_RNA) where: Base-Base interactions energy: -631.348 where: short stacking energy: -294.485 Base-Backbone interact. energy: -0.155 local terms energy: -318.338271 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -94.591 Dist. restrs. and SS energy: -48.600 (S_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: 145 Temperature: 0.950000 Total energy: -949.925587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.925587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.325587 (E_RNA) where: Base-Base interactions energy: -602.642 where: short stacking energy: -272.419 Base-Backbone interact. energy: -0.256 local terms energy: -298.427788 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -89.820 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -882.423854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.423854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.023854 (E_RNA) where: Base-Base interactions energy: -567.796 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.617 local terms energy: -263.610014 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -849.830195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.830195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.430195 (E_RNA) where: Base-Base interactions energy: -529.011 where: short stacking energy: -241.002 Base-Backbone interact. energy: -1.203 local terms energy: -269.216099 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -747.312493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.312493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.912493 (E_RNA) where: Base-Base interactions energy: -453.161 where: short stacking energy: -207.271 Base-Backbone interact. energy: -0.651 local terms energy: -243.101093 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -685.309627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.309627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.909627 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -184.381 Base-Backbone interact. energy: -0.845 local terms energy: -227.521299 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: -50.400 (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: 145 Temperature: 1.200000 Total energy: -586.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378287 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -191.011 Base-Backbone interact. energy: -0.620 local terms energy: -188.174606 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -527.223213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.823213 (E_RNA) where: Base-Base interactions energy: -274.767 where: short stacking energy: -142.614 Base-Backbone interact. energy: 0.965 local terms energy: -203.020354 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -432.301543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.301543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.501543 (E_RNA) where: Base-Base interactions energy: -219.188 where: short stacking energy: -123.534 Base-Backbone interact. energy: 0.807 local terms energy: -167.120049 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -234.738653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.738653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.738653 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -47.241 Base-Backbone interact. energy: 0.650 local terms energy: -157.596214 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: 6.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -984.770946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.770946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.170946 (E_RNA) where: Base-Base interactions energy: -631.509 where: short stacking energy: -291.035 Base-Backbone interact. energy: -0.624 local terms energy: -304.037903 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -94.412 Dist. restrs. and SS energy: -48.600 (S_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: 146 Temperature: 0.950000 Total energy: -949.817868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.817868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.217868 (E_RNA) where: Base-Base interactions energy: -598.523 where: short stacking energy: -273.270 Base-Backbone interact. energy: 0.602 local terms energy: -303.296740 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -886.524461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.524461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.124461 (E_RNA) where: Base-Base interactions energy: -567.068 where: short stacking energy: -248.469 Base-Backbone interact. energy: -0.420 local terms energy: -268.636839 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -817.930844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.930844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.330844 (E_RNA) where: Base-Base interactions energy: -514.854 where: short stacking energy: -247.054 Base-Backbone interact. energy: 2.165 local terms energy: -256.641645 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -772.243894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.243894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.843894 (E_RNA) where: Base-Base interactions energy: -466.648 where: short stacking energy: -218.702 Base-Backbone interact. energy: -1.219 local terms energy: -253.977746 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -721.028663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.028663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.628663 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -201.797 Base-Backbone interact. energy: -0.905 local terms energy: -235.421565 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: -50.400 (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: 146 Temperature: 1.200000 Total energy: -609.709749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.709749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.709749 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.127 local terms energy: -229.055675 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -533.711013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.711013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.311013 (E_RNA) where: Base-Base interactions energy: -289.838 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.181 local terms energy: -193.292852 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -430.720210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.720210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120210 (E_RNA) where: Base-Base interactions energy: -208.750 where: short stacking energy: -114.141 Base-Backbone interact. energy: 3.018 local terms energy: -176.388905 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -242.672020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.672020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.672020 (E_RNA) where: Base-Base interactions energy: -102.148 where: short stacking energy: -90.017 Base-Backbone interact. energy: -0.742 local terms energy: -139.782324 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: 4.334 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: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -977.711119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.711119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.311119 (E_RNA) where: Base-Base interactions energy: -624.679 where: short stacking energy: -272.930 Base-Backbone interact. energy: -0.526 local terms energy: -302.106504 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -87.894 Dist. restrs. and SS energy: -50.400 (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: 147 Temperature: 0.950000 Total energy: -942.139401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.139401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.739401 (E_RNA) where: Base-Base interactions energy: -600.979 where: short stacking energy: -283.459 Base-Backbone interact. energy: -0.138 local terms energy: -290.621967 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -82.380 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -881.930728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.930728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.530728 (E_RNA) where: Base-Base interactions energy: -560.699 where: short stacking energy: -246.055 Base-Backbone interact. energy: -1.822 local terms energy: -269.009126 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -813.828090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.828090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.228090 (E_RNA) where: Base-Base interactions energy: -508.317 where: short stacking energy: -235.120 Base-Backbone interact. energy: 0.129 local terms energy: -257.040420 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -799.847993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.847993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.447993 (E_RNA) where: Base-Base interactions energy: -493.034 where: short stacking energy: -226.628 Base-Backbone interact. energy: -0.333 local terms energy: -256.081105 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -663.851024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.851024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.851024 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -199.461 Base-Backbone interact. energy: -0.527 local terms energy: -231.530473 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -55.371 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -653.609359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.609359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809359 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.867 local terms energy: -230.369728 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -562.420004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.020004 (E_RNA) where: Base-Base interactions energy: -297.081 where: short stacking energy: -134.398 Base-Backbone interact. energy: -0.035 local terms energy: -214.903334 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -458.520206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.520206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.920206 (E_RNA) where: Base-Base interactions energy: -229.174 where: short stacking energy: -117.935 Base-Backbone interact. energy: 0.136 local terms energy: -180.882076 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -225.049662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.049662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.049662 (E_RNA) where: Base-Base interactions energy: -82.788 where: short stacking energy: -69.691 Base-Backbone interact. energy: 0.618 local terms energy: -142.879493 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: 9.855 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -972.242394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.242394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.842394 (E_RNA) where: Base-Base interactions energy: -615.718 where: short stacking energy: -289.135 Base-Backbone interact. energy: -0.363 local terms energy: -305.761549 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -88.749 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -943.565109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.565109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.165109 (E_RNA) where: Base-Base interactions energy: -594.036 where: short stacking energy: -263.613 Base-Backbone interact. energy: -0.952 local terms energy: -298.177245 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -87.186 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -877.259566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.259566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.859566 (E_RNA) where: Base-Base interactions energy: -566.218 where: short stacking energy: -232.826 Base-Backbone interact. energy: -0.332 local terms energy: -260.309565 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -810.820774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.820774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.420774 (E_RNA) where: Base-Base interactions energy: -486.036 where: short stacking energy: -234.468 Base-Backbone interact. energy: 3.516 local terms energy: -277.900970 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -792.920126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.920126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.520126 (E_RNA) where: Base-Base interactions energy: -486.824 where: short stacking energy: -227.512 Base-Backbone interact. energy: 0.125 local terms energy: -255.820918 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -656.700019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.700019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.700019 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -212.040 Base-Backbone interact. energy: 0.420 local terms energy: -254.875233 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -65.787 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -623.900986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.900986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500986 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -180.453 Base-Backbone interact. energy: -0.054 local terms energy: -214.900529 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -549.712746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.112746 (E_RNA) where: Base-Base interactions energy: -294.922 where: short stacking energy: -138.367 Base-Backbone interact. energy: -1.453 local terms energy: -204.737929 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -445.467311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.467311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.067311 (E_RNA) where: Base-Base interactions energy: -215.546 where: short stacking energy: -116.347 Base-Backbone interact. energy: 3.759 local terms energy: -183.280039 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -236.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.858916 (E_RNA) where: Base-Base interactions energy: -89.754 where: short stacking energy: -81.485 Base-Backbone interact. energy: 0.169 local terms energy: -147.273484 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -0.977 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: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -973.296053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.296053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.696053 (E_RNA) where: Base-Base interactions energy: -625.063 where: short stacking energy: -284.349 Base-Backbone interact. energy: -0.598 local terms energy: -299.034371 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -84.923 Dist. restrs. and SS energy: -48.600 (S_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: 149 Temperature: 0.950000 Total energy: -949.377463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.377463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.977463 (E_RNA) where: Base-Base interactions energy: -599.701 where: short stacking energy: -281.624 Base-Backbone interact. energy: -0.062 local terms energy: -299.213882 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -87.588 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -880.128312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.128312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.728312 (E_RNA) where: Base-Base interactions energy: -547.388 where: short stacking energy: -227.001 Base-Backbone interact. energy: -2.328 local terms energy: -280.012512 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -876.633983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.633983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.233983 (E_RNA) where: Base-Base interactions energy: -554.772 where: short stacking energy: -243.686 Base-Backbone interact. energy: -0.961 local terms energy: -270.500430 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -809.327580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.327580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.727580 (E_RNA) where: Base-Base interactions energy: -497.080 where: short stacking energy: -251.638 Base-Backbone interact. energy: -1.368 local terms energy: -262.279423 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -675.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.693593 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -204.590 Base-Backbone interact. energy: 0.941 local terms energy: -241.923940 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -638.656357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.656357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056357 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -169.943 Base-Backbone interact. energy: 5.549 local terms energy: -217.675502 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -542.528741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.528741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.128741 (E_RNA) where: Base-Base interactions energy: -294.012 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.289 local terms energy: -197.827362 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -473.499711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.499711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.099711 (E_RNA) where: Base-Base interactions energy: -245.195 where: short stacking energy: -105.699 Base-Backbone interact. energy: -1.571 local terms energy: -176.333843 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -224.648289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.648289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.648289 (E_RNA) where: Base-Base interactions energy: -93.764 where: short stacking energy: -55.660 Base-Backbone interact. energy: -1.358 local terms energy: -129.526473 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: 11.675 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: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -976.213710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.213710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.813710 (E_RNA) where: Base-Base interactions energy: -612.212 where: short stacking energy: -293.582 Base-Backbone interact. energy: -0.115 local terms energy: -313.486684 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: -50.400 (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: 150 Temperature: 0.950000 Total energy: -943.150938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.150938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.750938 (E_RNA) where: Base-Base interactions energy: -589.172 where: short stacking energy: -281.908 Base-Backbone interact. energy: -0.666 local terms energy: -302.913429 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -91.625 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -886.495755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.495755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.095755 (E_RNA) where: Base-Base interactions energy: -562.320 where: short stacking energy: -255.064 Base-Backbone interact. energy: -0.542 local terms energy: -273.234719 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -860.459386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.459386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.059386 (E_RNA) where: Base-Base interactions energy: -543.095 where: short stacking energy: -251.331 Base-Backbone interact. energy: -1.616 local terms energy: -265.347907 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -788.744684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.744684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.144684 (E_RNA) where: Base-Base interactions energy: -493.984 where: short stacking energy: -221.784 Base-Backbone interact. energy: -0.911 local terms energy: -245.249669 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -689.033646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.033646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.033646 (E_RNA) where: Base-Base interactions energy: -453.600 where: short stacking energy: -225.684 Base-Backbone interact. energy: -0.007 local terms energy: -235.426871 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -60.291 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -677.328835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.328835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.928835 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -191.598 Base-Backbone interact. energy: 4.220 local terms energy: -220.117085 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -552.862215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.462215 (E_RNA) where: Base-Base interactions energy: -289.023 where: short stacking energy: -144.414 Base-Backbone interact. energy: -0.998 local terms energy: -212.440638 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -541.306874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.306874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706874 (E_RNA) where: Base-Base interactions energy: -276.143 where: short stacking energy: -136.437 Base-Backbone interact. energy: 0.031 local terms energy: -216.594441 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -234.048750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.048750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.048750 (E_RNA) where: Base-Base interactions energy: -89.125 where: short stacking energy: -51.022 Base-Backbone interact. energy: 1.509 local terms energy: -146.432860 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: 17.560 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: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -968.179487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.179487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.779487 (E_RNA) where: Base-Base interactions energy: -613.706 where: short stacking energy: -274.355 Base-Backbone interact. energy: 0.600 local terms energy: -304.673664 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -86.218 Dist. restrs. and SS energy: -50.400 (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: 151 Temperature: 0.950000 Total energy: -960.414575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.414575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.014575 (E_RNA) where: Base-Base interactions energy: -602.912 where: short stacking energy: -281.172 Base-Backbone interact. energy: -0.740 local terms energy: -306.362258 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -87.266 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -874.629208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.629208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.229208 (E_RNA) where: Base-Base interactions energy: -549.215 where: short stacking energy: -246.828 Base-Backbone interact. energy: 0.436 local terms energy: -275.450385 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -74.037 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -850.905328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.905328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.505328 (E_RNA) where: Base-Base interactions energy: -549.274 where: short stacking energy: -250.869 Base-Backbone interact. energy: 1.325 local terms energy: -252.556231 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -816.731724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.731724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.331724 (E_RNA) where: Base-Base interactions energy: -497.090 where: short stacking energy: -243.790 Base-Backbone interact. energy: -0.126 local terms energy: -269.116062 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -73.037 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -686.158041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.158041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.158041 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -217.054 Base-Backbone interact. energy: -0.870 local terms energy: -249.078915 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -61.249 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -636.892937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.892937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.492937 (E_RNA) where: Base-Base interactions energy: -387.401 where: short stacking energy: -167.697 Base-Backbone interact. energy: 0.246 local terms energy: -199.338064 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -543.782047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.382047 (E_RNA) where: Base-Base interactions energy: -293.262 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.115 local terms energy: -200.005633 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -533.874851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.074851 (E_RNA) where: Base-Base interactions energy: -304.575 where: short stacking energy: -139.215 Base-Backbone interact. energy: 4.194 local terms energy: -186.694218 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -258.544865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.544865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.544865 (E_RNA) where: Base-Base interactions energy: -96.373 where: short stacking energy: -80.836 Base-Backbone interact. energy: 2.475 local terms energy: -164.646741 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -2.260 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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -975.937984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.937984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.337984 (E_RNA) where: Base-Base interactions energy: -620.330 where: short stacking energy: -295.013 Base-Backbone interact. energy: -0.488 local terms energy: -306.519569 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -92.336 Dist. restrs. and SS energy: -48.600 (S_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: 152 Temperature: 0.950000 Total energy: -967.965941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.965941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.365941 (E_RNA) where: Base-Base interactions energy: -624.721 where: short stacking energy: -287.657 Base-Backbone interact. energy: -0.170 local terms energy: -294.474415 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -88.262 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -887.206013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.206013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.606013 (E_RNA) where: Base-Base interactions energy: -570.425 where: short stacking energy: -241.733 Base-Backbone interact. energy: 4.896 local terms energy: -273.077505 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -851.788262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.788262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.388262 (E_RNA) where: Base-Base interactions energy: -545.188 where: short stacking energy: -232.560 Base-Backbone interact. energy: 0.691 local terms energy: -256.891767 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -825.366428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.366428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.966428 (E_RNA) where: Base-Base interactions energy: -516.074 where: short stacking energy: -250.726 Base-Backbone interact. energy: -1.563 local terms energy: -257.329695 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -663.270914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.270914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.270914 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -209.100 Base-Backbone interact. energy: -0.602 local terms energy: -236.606497 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -59.478 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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -610.497416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.497416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097416 (E_RNA) where: Base-Base interactions energy: -354.531 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.792 local terms energy: -204.774333 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -524.818154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.818154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.418154 (E_RNA) where: Base-Base interactions energy: -284.985 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.903 local terms energy: -188.529658 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -523.499719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.499719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.099719 (E_RNA) where: Base-Base interactions energy: -289.843 where: short stacking energy: -120.071 Base-Backbone interact. energy: -2.068 local terms energy: -181.188974 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -231.402403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.402403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.402403 (E_RNA) where: Base-Base interactions energy: -85.130 where: short stacking energy: -63.138 Base-Backbone interact. energy: -0.257 local terms energy: -146.015159 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: 10.140 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -972.549572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.549572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.149572 (E_RNA) where: Base-Base interactions energy: -624.234 where: short stacking energy: -291.940 Base-Backbone interact. energy: 0.365 local terms energy: -298.280207 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -84.191 Dist. restrs. and SS energy: -50.400 (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: 153 Temperature: 0.950000 Total energy: -959.985203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.985203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.585203 (E_RNA) where: Base-Base interactions energy: -623.908 where: short stacking energy: -276.269 Base-Backbone interact. energy: -1.182 local terms energy: -284.494975 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -90.265 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -880.654141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.654141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.254141 (E_RNA) where: Base-Base interactions energy: -548.033 where: short stacking energy: -243.120 Base-Backbone interact. energy: -0.327 local terms energy: -281.894938 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -857.037703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.037703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.437703 (E_RNA) where: Base-Base interactions energy: -538.068 where: short stacking energy: -253.290 Base-Backbone interact. energy: -0.353 local terms energy: -270.017332 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -845.685257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.685257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.285257 (E_RNA) where: Base-Base interactions energy: -542.018 where: short stacking energy: -233.076 Base-Backbone interact. energy: -1.854 local terms energy: -251.413273 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -694.363772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.963772 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -194.955 Base-Backbone interact. energy: -0.535 local terms energy: -221.525884 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: -50.400 (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: 153 Temperature: 1.200000 Total energy: -611.367624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367624 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -173.439 Base-Backbone interact. energy: -1.220 local terms energy: -225.826255 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.387 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: 153 Temperature: 1.250000 Total energy: -546.704955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.304955 (E_RNA) where: Base-Base interactions energy: -297.408 where: short stacking energy: -136.596 Base-Backbone interact. energy: 0.023 local terms energy: -198.919773 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -529.319916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.319916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.719916 (E_RNA) where: Base-Base interactions energy: -297.487 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.195 local terms energy: -183.038799 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -232.088613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.088613 (E_RNA) where: Base-Base interactions energy: -89.151 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.929 local terms energy: -142.008819 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: 11.013 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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -974.527943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.527943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.127943 (E_RNA) where: Base-Base interactions energy: -626.042 where: short stacking energy: -289.674 Base-Backbone interact. energy: 1.149 local terms energy: -299.234871 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -86.676 Dist. restrs. and SS energy: -50.400 (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: 154 Temperature: 0.950000 Total energy: -951.911969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.911969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.311969 (E_RNA) where: Base-Base interactions energy: -604.298 where: short stacking energy: -270.459 Base-Backbone interact. energy: -0.173 local terms energy: -298.840794 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -86.359 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -934.074480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.074480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.474480 (E_RNA) where: Base-Base interactions energy: -586.861 where: short stacking energy: -273.548 Base-Backbone interact. energy: -2.053 local terms energy: -296.560259 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -87.343 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -849.785134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.785134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.385134 (E_RNA) where: Base-Base interactions energy: -552.882 where: short stacking energy: -246.082 Base-Backbone interact. energy: 0.632 local terms energy: -247.135163 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -794.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.094311 (E_RNA) where: Base-Base interactions energy: -485.707 where: short stacking energy: -214.989 Base-Backbone interact. energy: 1.826 local terms energy: -260.212731 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -696.075066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.075066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.475066 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.525 local terms energy: -221.917029 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -612.117240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.117240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.117240 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -185.093 Base-Backbone interact. energy: -0.741 local terms energy: -230.500275 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -52.285 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: 154 Temperature: 1.250000 Total energy: -543.361596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.961596 (E_RNA) where: Base-Base interactions energy: -315.703 where: short stacking energy: -153.141 Base-Backbone interact. energy: -1.342 local terms energy: -175.915863 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -474.077528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.077528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.477528 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -118.585 Base-Backbone interact. energy: -1.117 local terms energy: -166.420229 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -237.093620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.093620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.093620 (E_RNA) where: Base-Base interactions energy: -81.502 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.834 local terms energy: -154.757836 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: 5.745 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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -972.826449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.826449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.226449 (E_RNA) where: Base-Base interactions energy: -616.188 where: short stacking energy: -279.766 Base-Backbone interact. energy: -0.569 local terms energy: -307.470190 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -86.837 Dist. restrs. and SS energy: -48.600 (S_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: 155 Temperature: 0.950000 Total energy: -939.626855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.626855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.226855 (E_RNA) where: Base-Base interactions energy: -607.473 where: short stacking energy: -277.868 Base-Backbone interact. energy: -0.988 local terms energy: -280.765498 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -81.338 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -931.378738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.378738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.978738 (E_RNA) where: Base-Base interactions energy: -578.542 where: short stacking energy: -285.480 Base-Backbone interact. energy: -1.129 local terms energy: -301.307748 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -827.531763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.531763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.131763 (E_RNA) where: Base-Base interactions energy: -501.783 where: short stacking energy: -222.805 Base-Backbone interact. energy: -0.286 local terms energy: -275.062702 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -788.653660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.653660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.253660 (E_RNA) where: Base-Base interactions energy: -483.044 where: short stacking energy: -230.522 Base-Backbone interact. energy: -0.136 local terms energy: -255.072952 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -658.576555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.576555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176555 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -181.350 Base-Backbone interact. energy: -1.273 local terms energy: -199.353129 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: -50.400 (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: 155 Temperature: 1.200000 Total energy: -629.341287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.341287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.341287 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -185.218 Base-Backbone interact. energy: 0.045 local terms energy: -213.127108 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.922 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: 155 Temperature: 1.250000 Total energy: -569.067466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.067466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467466 (E_RNA) where: Base-Base interactions energy: -333.728 where: short stacking energy: -141.112 Base-Backbone interact. energy: -1.419 local terms energy: -185.320728 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -504.304191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.304191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.904191 (E_RNA) where: Base-Base interactions energy: -279.250 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.019 local terms energy: -174.635173 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -228.900063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.900063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.900063 (E_RNA) where: Base-Base interactions energy: -83.672 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.865 local terms energy: -144.363060 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: 2.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -949.830186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.830186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.230186 (E_RNA) where: Base-Base interactions energy: -596.508 where: short stacking energy: -280.246 Base-Backbone interact. energy: -0.157 local terms energy: -304.565505 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -80.683 Dist. restrs. and SS energy: -48.600 (S_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: 156 Temperature: 0.950000 Total energy: -953.911905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.911905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.111905 (E_RNA) where: Base-Base interactions energy: -625.563 where: short stacking energy: -283.713 Base-Backbone interact. energy: -0.197 local terms energy: -281.351761 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -80.412 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -918.910681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.910681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.510681 (E_RNA) where: Base-Base interactions energy: -575.643 where: short stacking energy: -270.529 Base-Backbone interact. energy: -1.714 local terms energy: -291.152813 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -84.269 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -863.135195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.135195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.735195 (E_RNA) where: Base-Base interactions energy: -536.802 where: short stacking energy: -249.001 Base-Backbone interact. energy: -0.240 local terms energy: -275.693331 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -82.843 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -780.695871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.695871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.095871 (E_RNA) where: Base-Base interactions energy: -476.214 where: short stacking energy: -219.812 Base-Backbone interact. energy: -0.451 local terms energy: -255.430035 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -653.665689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.665689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265689 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -161.973 Base-Backbone interact. energy: -1.908 local terms energy: -216.185911 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: -50.400 (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: 156 Temperature: 1.200000 Total energy: -555.987981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387981 (E_RNA) where: Base-Base interactions energy: -324.818 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.921 local terms energy: -181.648516 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -547.366397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.366397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.366397 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -152.620 Base-Backbone interact. energy: -1.483 local terms energy: -179.227187 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -34.163 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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -532.205898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.205898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.805898 (E_RNA) where: Base-Base interactions energy: -297.053 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.134 local terms energy: -184.618891 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -221.426929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.426929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.426929 (E_RNA) where: Base-Base interactions energy: -68.201 where: short stacking energy: -53.008 Base-Backbone interact. energy: -1.761 local terms energy: -151.464823 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: 2.488 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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -968.022566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.022566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.422566 (E_RNA) where: Base-Base interactions energy: -611.861 where: short stacking energy: -276.128 Base-Backbone interact. energy: -0.357 local terms energy: -307.204662 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -90.076 Dist. restrs. and SS energy: -48.600 (S_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: 157 Temperature: 0.950000 Total energy: -957.302547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.302547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.902547 (E_RNA) where: Base-Base interactions energy: -614.991 where: short stacking energy: -274.421 Base-Backbone interact. energy: -0.038 local terms energy: -291.874204 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -82.591 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -872.239548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.239548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.639548 (E_RNA) where: Base-Base interactions energy: -560.089 where: short stacking energy: -264.145 Base-Backbone interact. energy: -2.989 local terms energy: -260.561467 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -860.948110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.948110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.548110 (E_RNA) where: Base-Base interactions energy: -536.798 where: short stacking energy: -240.978 Base-Backbone interact. energy: -0.431 local terms energy: -273.319178 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -755.637545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.637545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.237545 (E_RNA) where: Base-Base interactions energy: -465.271 where: short stacking energy: -204.490 Base-Backbone interact. energy: -0.090 local terms energy: -239.876220 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -650.732009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.732009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132009 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -186.792 Base-Backbone interact. energy: -0.490 local terms energy: -230.822713 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -590.587623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987623 (E_RNA) where: Base-Base interactions energy: -355.555 where: short stacking energy: -160.623 Base-Backbone interact. energy: -1.979 local terms energy: -184.453305 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -579.044200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644200 (E_RNA) where: Base-Base interactions energy: -302.722 where: short stacking energy: -132.361 Base-Backbone interact. energy: -0.759 local terms energy: -225.163150 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -497.300330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.300330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.300330 (E_RNA) where: Base-Base interactions energy: -308.158 where: short stacking energy: -136.433 Base-Backbone interact. energy: -1.196 local terms energy: -187.946411 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -249.879697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.879697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.879697 (E_RNA) where: Base-Base interactions energy: -90.432 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.294 local terms energy: -159.153501 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: 3.911 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -971.248278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.248278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.848278 (E_RNA) where: Base-Base interactions energy: -617.020 where: short stacking energy: -290.017 Base-Backbone interact. energy: 0.594 local terms energy: -304.422097 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -88.239 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -961.458086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.458086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.058086 (E_RNA) where: Base-Base interactions energy: -602.317 where: short stacking energy: -283.633 Base-Backbone interact. energy: -0.226 local terms energy: -308.515674 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -88.090 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -884.079712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.079712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.679712 (E_RNA) where: Base-Base interactions energy: -565.995 where: short stacking energy: -244.756 Base-Backbone interact. energy: -0.767 local terms energy: -266.918113 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -851.241452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.241452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.841452 (E_RNA) where: Base-Base interactions energy: -516.271 where: short stacking energy: -254.376 Base-Backbone interact. energy: -0.288 local terms energy: -284.282657 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -758.446246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.446246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.046246 (E_RNA) where: Base-Base interactions energy: -469.572 where: short stacking energy: -212.946 Base-Backbone interact. energy: -0.538 local terms energy: -237.936395 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -660.398633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.398633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.798633 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.730 local terms energy: -214.883351 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -561.922186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522186 (E_RNA) where: Base-Base interactions energy: -294.046 where: short stacking energy: -131.721 Base-Backbone interact. energy: -2.286 local terms energy: -215.190039 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -572.186855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.186855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786855 (E_RNA) where: Base-Base interactions energy: -325.605 where: short stacking energy: -134.468 Base-Backbone interact. energy: 0.027 local terms energy: -196.209560 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -492.277650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.277650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.277650 (E_RNA) where: Base-Base interactions energy: -294.906 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.395 local terms energy: -196.976630 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -238.777855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777855 (E_RNA) where: Base-Base interactions energy: -82.134 where: short stacking energy: -69.641 Base-Backbone interact. energy: 0.256 local terms energy: -156.899355 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -972.090403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.090403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.690403 (E_RNA) where: Base-Base interactions energy: -626.739 where: short stacking energy: -297.569 Base-Backbone interact. energy: -0.238 local terms energy: -294.713706 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -89.045 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -909.372740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.372740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.772740 (E_RNA) where: Base-Base interactions energy: -577.889 where: short stacking energy: -263.352 Base-Backbone interact. energy: -0.736 local terms energy: -282.147810 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -78.054 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -913.437025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.437025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.037025 (E_RNA) where: Base-Base interactions energy: -573.424 where: short stacking energy: -255.318 Base-Backbone interact. energy: -0.166 local terms energy: -289.447265 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -807.948118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.948118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.548118 (E_RNA) where: Base-Base interactions energy: -499.008 where: short stacking energy: -249.394 Base-Backbone interact. energy: 0.168 local terms energy: -258.708126 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -774.211701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.211701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.811701 (E_RNA) where: Base-Base interactions energy: -472.254 where: short stacking energy: -229.442 Base-Backbone interact. energy: -0.515 local terms energy: -251.042510 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -663.113662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.113662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.513662 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -170.266 Base-Backbone interact. energy: 1.473 local terms energy: -230.629112 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -594.235153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.235153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.835153 (E_RNA) where: Base-Base interactions energy: -330.820 where: short stacking energy: -153.339 Base-Backbone interact. energy: 4.154 local terms energy: -217.169072 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -575.072109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072109 (E_RNA) where: Base-Base interactions energy: -345.799 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.511 local terms energy: -228.761520 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -43.455 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -532.503640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.503640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.903640 (E_RNA) where: Base-Base interactions energy: -292.059 where: short stacking energy: -133.027 Base-Backbone interact. energy: -1.149 local terms energy: -190.695429 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -240.768342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.768342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.768342 (E_RNA) where: Base-Base interactions energy: -91.085 where: short stacking energy: -87.354 Base-Backbone interact. energy: -1.057 local terms energy: -148.625990 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -9.556 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: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -965.480776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.480776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.080776 (E_RNA) where: Base-Base interactions energy: -627.493 where: short stacking energy: -291.526 Base-Backbone interact. energy: 1.545 local terms energy: -289.132671 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -85.701 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -930.577041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.577041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.777041 (E_RNA) where: Base-Base interactions energy: -601.241 where: short stacking energy: -269.154 Base-Backbone interact. energy: 0.897 local terms energy: -283.432847 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -81.970 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -936.792241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.792241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.192241 (E_RNA) where: Base-Base interactions energy: -602.369 where: short stacking energy: -277.443 Base-Backbone interact. energy: -0.169 local terms energy: -285.654487 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -85.138 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -816.847556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.847556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.247556 (E_RNA) where: Base-Base interactions energy: -529.566 where: short stacking energy: -232.955 Base-Backbone interact. energy: 0.340 local terms energy: -239.020579 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -757.212632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.212632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.812632 (E_RNA) where: Base-Base interactions energy: -464.953 where: short stacking energy: -226.802 Base-Backbone interact. energy: 0.508 local terms energy: -242.367634 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -651.929307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.929307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529307 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -186.428 Base-Backbone interact. energy: -1.016 local terms energy: -221.474075 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: -50.400 (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: 160 Temperature: 1.200000 Total energy: -631.983081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.983081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383081 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.153 local terms energy: -210.310821 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -506.116807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.116807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.116807 (E_RNA) where: Base-Base interactions energy: -321.434 where: short stacking energy: -151.702 Base-Backbone interact. energy: 1.114 local terms energy: -185.796924 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -30.126 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -542.424874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024874 (E_RNA) where: Base-Base interactions energy: -308.864 where: short stacking energy: -158.640 Base-Backbone interact. energy: 2.137 local terms energy: -185.297947 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -237.759213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.759213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.759213 (E_RNA) where: Base-Base interactions energy: -86.248 where: short stacking energy: -83.834 Base-Backbone interact. energy: -1.021 local terms energy: -150.489334 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -1.293 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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -963.218780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.218780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.818780 (E_RNA) where: Base-Base interactions energy: -613.508 where: short stacking energy: -278.014 Base-Backbone interact. energy: -0.382 local terms energy: -298.928787 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -87.118 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -917.383807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.383807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.783807 (E_RNA) where: Base-Base interactions energy: -594.333 where: short stacking energy: -259.031 Base-Backbone interact. energy: -1.196 local terms energy: -273.254878 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -942.107023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.107023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.707023 (E_RNA) where: Base-Base interactions energy: -609.255 where: short stacking energy: -275.394 Base-Backbone interact. energy: -0.411 local terms energy: -282.040484 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -88.567 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -836.899481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.899481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.499481 (E_RNA) where: Base-Base interactions energy: -514.838 where: short stacking energy: -241.901 Base-Backbone interact. energy: -0.875 local terms energy: -270.786124 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -755.063106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.063106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.663106 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -202.097 Base-Backbone interact. energy: -0.342 local terms energy: -257.358765 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -626.610437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.610437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010437 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.689 local terms energy: -217.461558 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -622.143048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.143048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743048 (E_RNA) where: Base-Base interactions energy: -358.706 where: short stacking energy: -173.404 Base-Backbone interact. energy: 0.153 local terms energy: -213.190192 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -565.716141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.116141 (E_RNA) where: Base-Base interactions energy: -312.825 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.470 local terms energy: -203.822109 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -477.377017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.377017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.377017 (E_RNA) where: Base-Base interactions energy: -276.475 where: short stacking energy: -130.851 Base-Backbone interact. energy: 0.465 local terms energy: -201.367033 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -231.579811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.579811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.579811 (E_RNA) where: Base-Base interactions energy: -93.802 where: short stacking energy: -86.144 Base-Backbone interact. energy: 0.058 local terms energy: -137.836431 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -7.561 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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -948.093776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.093776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.693776 (E_RNA) where: Base-Base interactions energy: -603.904 where: short stacking energy: -276.057 Base-Backbone interact. energy: 0.069 local terms energy: -293.858787 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -86.302 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -930.183957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.183957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.583957 (E_RNA) where: Base-Base interactions energy: -590.143 where: short stacking energy: -262.305 Base-Backbone interact. energy: -0.606 local terms energy: -290.835014 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -924.012930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.012930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.612930 (E_RNA) where: Base-Base interactions energy: -588.334 where: short stacking energy: -255.775 Base-Backbone interact. energy: 0.222 local terms energy: -285.500089 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -81.508 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -888.474951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.474951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.074951 (E_RNA) where: Base-Base interactions energy: -569.376 where: short stacking energy: -262.417 Base-Backbone interact. energy: -1.945 local terms energy: -266.753430 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -766.375575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.375575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.775575 (E_RNA) where: Base-Base interactions energy: -475.582 where: short stacking energy: -209.226 Base-Backbone interact. energy: -0.628 local terms energy: -241.566181 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -630.316262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.316262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716262 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.703 local terms energy: -242.518754 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -632.847756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.847756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047756 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -182.997 Base-Backbone interact. energy: -0.053 local terms energy: -213.801784 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -563.035843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.635843 (E_RNA) where: Base-Base interactions energy: -304.471 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.940 local terms energy: -207.224919 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -407.901386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.901386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.901386 (E_RNA) where: Base-Base interactions energy: -239.917 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.060 local terms energy: -167.924186 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -246.618310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.618310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.618310 (E_RNA) where: Base-Base interactions energy: -89.598 where: short stacking energy: -73.083 Base-Backbone interact. energy: 2.481 local terms energy: -159.500786 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: 10.800 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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -956.071645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.071645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.671645 (E_RNA) where: Base-Base interactions energy: -609.886 where: short stacking energy: -279.351 Base-Backbone interact. energy: -0.960 local terms energy: -294.825088 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -84.103 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -931.695311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.695311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.295311 (E_RNA) where: Base-Base interactions energy: -593.799 where: short stacking energy: -263.326 Base-Backbone interact. energy: -0.452 local terms energy: -287.044775 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -898.161350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.161350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.761350 (E_RNA) where: Base-Base interactions energy: -563.872 where: short stacking energy: -253.335 Base-Backbone interact. energy: -0.354 local terms energy: -283.535260 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -79.687 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -871.570520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.570520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.170520 (E_RNA) where: Base-Base interactions energy: -535.714 where: short stacking energy: -242.724 Base-Backbone interact. energy: 0.893 local terms energy: -286.349288 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -779.578089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.578089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.178089 (E_RNA) where: Base-Base interactions energy: -482.941 where: short stacking energy: -204.934 Base-Backbone interact. energy: -2.423 local terms energy: -243.814095 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -668.339019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.339019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.939019 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -188.631 Base-Backbone interact. energy: -1.166 local terms energy: -217.732364 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: -50.400 (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: 163 Temperature: 1.200000 Total energy: -576.544448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944448 (E_RNA) where: Base-Base interactions energy: -340.495 where: short stacking energy: -147.331 Base-Backbone interact. energy: -1.219 local terms energy: -186.231074 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -573.015237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.615237 (E_RNA) where: Base-Base interactions energy: -323.231 where: short stacking energy: -150.094 Base-Backbone interact. energy: -1.380 local terms energy: -198.004521 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -429.259254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.259254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.259254 (E_RNA) where: Base-Base interactions energy: -263.359 where: short stacking energy: -122.048 Base-Backbone interact. energy: 2.406 local terms energy: -168.305890 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -241.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.508592 (E_RNA) where: Base-Base interactions energy: -87.585 where: short stacking energy: -54.397 Base-Backbone interact. energy: 0.698 local terms energy: -140.621573 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: 4.377 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -940.904844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.904844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.504844 (E_RNA) where: Base-Base interactions energy: -608.997 where: short stacking energy: -266.979 Base-Backbone interact. energy: 0.369 local terms energy: -281.876798 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: -50.400 (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: 164 Temperature: 0.950000 Total energy: -947.347451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.347451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.947451 (E_RNA) where: Base-Base interactions energy: -614.257 where: short stacking energy: -277.566 Base-Backbone interact. energy: -0.846 local terms energy: -281.844273 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -916.073277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.073277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.473277 (E_RNA) where: Base-Base interactions energy: -587.259 where: short stacking energy: -262.284 Base-Backbone interact. energy: -0.621 local terms energy: -279.593601 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -78.897 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -849.782526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.782526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.182526 (E_RNA) where: Base-Base interactions energy: -531.962 where: short stacking energy: -244.771 Base-Backbone interact. energy: -1.689 local terms energy: -267.531870 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -772.957179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.957179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.557179 (E_RNA) where: Base-Base interactions energy: -492.072 where: short stacking energy: -238.996 Base-Backbone interact. energy: -1.096 local terms energy: -229.389576 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -680.541538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.541538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.141538 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -187.436 Base-Backbone interact. energy: -0.831 local terms energy: -230.166121 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: -50.400 (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: 164 Temperature: 1.200000 Total energy: -559.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.980866 (E_RNA) where: Base-Base interactions energy: -306.592 where: short stacking energy: -158.679 Base-Backbone interact. energy: 1.570 local terms energy: -207.959126 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -541.797590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.397590 (E_RNA) where: Base-Base interactions energy: -298.673 where: short stacking energy: -152.237 Base-Backbone interact. energy: -1.228 local terms energy: -191.495730 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -471.126987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.126987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.126987 (E_RNA) where: Base-Base interactions energy: -271.539 where: short stacking energy: -131.330 Base-Backbone interact. energy: 1.045 local terms energy: -200.632830 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -238.010269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.010269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.010269 (E_RNA) where: Base-Base interactions energy: -80.786 where: short stacking energy: -59.032 Base-Backbone interact. energy: 3.097 local terms energy: -160.321360 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -2.967 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -961.103568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.103568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.703568 (E_RNA) where: Base-Base interactions energy: -622.716 where: short stacking energy: -267.418 Base-Backbone interact. energy: -0.553 local terms energy: -287.434892 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -84.174 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -927.253991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.253991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.853991 (E_RNA) where: Base-Base interactions energy: -586.755 where: short stacking energy: -275.378 Base-Backbone interact. energy: -0.906 local terms energy: -289.193153 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -80.355 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -911.497029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.497029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.097029 (E_RNA) where: Base-Base interactions energy: -578.652 where: short stacking energy: -257.899 Base-Backbone interact. energy: -0.687 local terms energy: -281.758152 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -821.657093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.657093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.257093 (E_RNA) where: Base-Base interactions energy: -490.903 where: short stacking energy: -222.135 Base-Backbone interact. energy: 0.831 local terms energy: -281.185129 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -67.313 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -819.746372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.746372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.146372 (E_RNA) where: Base-Base interactions energy: -510.816 where: short stacking energy: -235.420 Base-Backbone interact. energy: -1.832 local terms energy: -258.498466 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -669.867898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.867898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.267898 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -181.649 Base-Backbone interact. energy: -0.863 local terms energy: -225.246325 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -578.372483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.972483 (E_RNA) where: Base-Base interactions energy: -318.471 where: short stacking energy: -152.109 Base-Backbone interact. energy: -2.052 local terms energy: -207.450304 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -524.121371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.121371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.521371 (E_RNA) where: Base-Base interactions energy: -272.283 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.824 local terms energy: -202.414149 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -460.198546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.198546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.198546 (E_RNA) where: Base-Base interactions energy: -269.483 where: short stacking energy: -114.957 Base-Backbone interact. energy: -1.551 local terms energy: -189.164613 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -236.629179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.629179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.629179 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -53.516 Base-Backbone interact. energy: -0.708 local terms energy: -166.650855 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -1.206 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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -967.152511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.152511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.752511 (E_RNA) where: Base-Base interactions energy: -615.699 where: short stacking energy: -287.920 Base-Backbone interact. energy: -0.039 local terms energy: -301.013933 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -86.139 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -931.786448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.786448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.386448 (E_RNA) where: Base-Base interactions energy: -593.378 where: short stacking energy: -272.116 Base-Backbone interact. energy: 1.218 local terms energy: -289.226236 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -910.794584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.794584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.394584 (E_RNA) where: Base-Base interactions energy: -580.640 where: short stacking energy: -255.519 Base-Backbone interact. energy: -0.350 local terms energy: -279.405369 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -818.641568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.641568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.241568 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -223.947 Base-Backbone interact. energy: -1.534 local terms energy: -270.608608 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -805.422457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.422457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.022457 (E_RNA) where: Base-Base interactions energy: -510.551 where: short stacking energy: -234.395 Base-Backbone interact. energy: -2.131 local terms energy: -242.340661 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -638.214824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.214824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814824 (E_RNA) where: Base-Base interactions energy: -370.394 where: short stacking energy: -179.598 Base-Backbone interact. energy: 0.294 local terms energy: -217.715659 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: -50.400 (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: 166 Temperature: 1.200000 Total energy: -560.771639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.371639 (E_RNA) where: Base-Base interactions energy: -309.948 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.499 local terms energy: -199.924028 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -515.445292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.445292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045292 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.055 local terms energy: -194.857433 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -472.085811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.085811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.085811 (E_RNA) where: Base-Base interactions energy: -266.213 where: short stacking energy: -145.943 Base-Backbone interact. energy: -1.440 local terms energy: -204.432723 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -292.786183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.786183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.786183 (E_RNA) where: Base-Base interactions energy: -131.495 where: short stacking energy: -82.404 Base-Backbone interact. energy: 5.038 local terms energy: -139.329347 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: 13.718 Dist. restrs. and SS energy: -27.000 (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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -959.567607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.567607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.167607 (E_RNA) where: Base-Base interactions energy: -602.687 where: short stacking energy: -282.748 Base-Backbone interact. energy: -0.354 local terms energy: -306.126490 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: -50.400 (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: 167 Temperature: 0.950000 Total energy: -918.670016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.670016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.270016 (E_RNA) where: Base-Base interactions energy: -583.043 where: short stacking energy: -265.179 Base-Backbone interact. energy: -0.715 local terms energy: -284.511799 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -899.792548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.792548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.192548 (E_RNA) where: Base-Base interactions energy: -565.711 where: short stacking energy: -241.579 Base-Backbone interact. energy: -0.604 local terms energy: -284.877530 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -69.177 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -824.342433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.342433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.942433 (E_RNA) where: Base-Base interactions energy: -509.608 where: short stacking energy: -252.386 Base-Backbone interact. energy: -0.605 local terms energy: -263.729670 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -78.925 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -808.314338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.314338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.914338 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -239.773 Base-Backbone interact. energy: 0.070 local terms energy: -249.478688 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -590.495881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095881 (E_RNA) where: Base-Base interactions energy: -317.652 where: short stacking energy: -157.088 Base-Backbone interact. energy: 0.345 local terms energy: -222.788778 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -629.042467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.042467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642467 (E_RNA) where: Base-Base interactions energy: -364.051 where: short stacking energy: -194.791 Base-Backbone interact. energy: -1.086 local terms energy: -213.505755 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: -50.400 (S_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: 167 Temperature: 1.250000 Total energy: -485.248912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.248912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.248912 (E_RNA) where: Base-Base interactions energy: -284.650 where: short stacking energy: -149.107 Base-Backbone interact. energy: 1.456 local terms energy: -202.054822 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -512.007807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.007807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.607807 (E_RNA) where: Base-Base interactions energy: -284.967 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.212 local terms energy: -176.428176 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -399.355693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.355693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.955693 (E_RNA) where: Base-Base interactions energy: -187.322 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.971 local terms energy: -160.662331 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -963.345094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.345094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.945094 (E_RNA) where: Base-Base interactions energy: -623.441 where: short stacking energy: -275.875 Base-Backbone interact. energy: -0.099 local terms energy: -289.404562 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -76.439 Dist. restrs. and SS energy: -50.400 (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: 168 Temperature: 0.950000 Total energy: -929.554896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.154896 (E_RNA) where: Base-Base interactions energy: -586.872 where: short stacking energy: -251.744 Base-Backbone interact. energy: -0.432 local terms energy: -291.851462 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -917.341886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.341886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.941886 (E_RNA) where: Base-Base interactions energy: -589.982 where: short stacking energy: -269.829 Base-Backbone interact. energy: 0.265 local terms energy: -277.224209 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -87.341 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -830.098496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.098496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.498496 (E_RNA) where: Base-Base interactions energy: -517.611 where: short stacking energy: -236.933 Base-Backbone interact. energy: -0.854 local terms energy: -263.033785 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -786.802806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.802806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.402806 (E_RNA) where: Base-Base interactions energy: -477.943 where: short stacking energy: -216.435 Base-Backbone interact. energy: -2.915 local terms energy: -255.545050 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -601.293600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693600 (E_RNA) where: Base-Base interactions energy: -344.399 where: short stacking energy: -158.374 Base-Backbone interact. energy: -1.894 local terms energy: -206.399667 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -641.193403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.193403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.793403 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -196.308 Base-Backbone interact. energy: -1.931 local terms energy: -209.702183 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: -50.400 (S_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: 168 Temperature: 1.250000 Total energy: -449.781703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.781703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.781703 (E_RNA) where: Base-Base interactions energy: -267.852 where: short stacking energy: -139.507 Base-Backbone interact. energy: 0.243 local terms energy: -182.172438 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -32.169 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -530.776582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.776582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376582 (E_RNA) where: Base-Base interactions energy: -301.938 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.585 local terms energy: -177.854338 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -413.514587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.514587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.114587 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -105.484 Base-Backbone interact. energy: 1.009 local terms energy: -157.253136 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -958.930706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.930706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.530706 (E_RNA) where: Base-Base interactions energy: -617.643 where: short stacking energy: -275.808 Base-Backbone interact. energy: 0.553 local terms energy: -291.441053 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -83.549 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -921.797587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.797587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.397587 (E_RNA) where: Base-Base interactions energy: -585.534 where: short stacking energy: -270.088 Base-Backbone interact. energy: -0.026 local terms energy: -285.837265 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -77.547 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -916.217416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.217416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.817416 (E_RNA) where: Base-Base interactions energy: -578.036 where: short stacking energy: -261.714 Base-Backbone interact. energy: -0.285 local terms energy: -287.496714 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -814.945094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.945094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.145094 (E_RNA) where: Base-Base interactions energy: -504.268 where: short stacking energy: -229.686 Base-Backbone interact. energy: -0.548 local terms energy: -263.329136 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: -46.800 (S_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: 169 Temperature: 1.100000 Total energy: -793.610823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.610823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.010823 (E_RNA) where: Base-Base interactions energy: -489.296 where: short stacking energy: -216.142 Base-Backbone interact. energy: 1.083 local terms energy: -256.797673 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -62.957 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -586.441012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.441012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.041012 (E_RNA) where: Base-Base interactions energy: -333.672 where: short stacking energy: -155.735 Base-Backbone interact. energy: 1.427 local terms energy: -203.796119 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -650.462082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.462082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062082 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -171.089 Base-Backbone interact. energy: 4.316 local terms energy: -209.597098 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -550.739222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.139222 (E_RNA) where: Base-Base interactions energy: -309.365 where: short stacking energy: -145.531 Base-Backbone interact. energy: -1.410 local terms energy: -191.363463 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -422.226110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.226110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.226110 (E_RNA) where: Base-Base interactions energy: -255.531 where: short stacking energy: -127.413 Base-Backbone interact. energy: 0.025 local terms energy: -166.720254 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -437.978947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.978947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.378947 (E_RNA) where: Base-Base interactions energy: -207.905 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.762 local terms energy: -180.711644 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -942.776273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.776273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.376273 (E_RNA) where: Base-Base interactions energy: -598.834 where: short stacking energy: -262.766 Base-Backbone interact. energy: -1.039 local terms energy: -292.503012 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -78.846 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -943.141116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.141116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.541116 (E_RNA) where: Base-Base interactions energy: -608.979 where: short stacking energy: -276.507 Base-Backbone interact. energy: -0.167 local terms energy: -285.395368 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -85.270 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -920.456208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.456208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.656208 (E_RNA) where: Base-Base interactions energy: -581.117 where: short stacking energy: -268.216 Base-Backbone interact. energy: -0.095 local terms energy: -292.444387 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -86.673 Dist. restrs. and SS energy: -46.800 (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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -850.338101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.338101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.538101 (E_RNA) where: Base-Base interactions energy: -543.882 where: short stacking energy: -261.131 Base-Backbone interact. energy: 0.875 local terms energy: -260.530846 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: -46.800 (S_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: 170 Temperature: 1.100000 Total energy: -778.897193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.897193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.497193 (E_RNA) where: Base-Base interactions energy: -484.492 where: short stacking energy: -211.432 Base-Backbone interact. energy: 0.160 local terms energy: -244.164588 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -584.790581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.390581 (E_RNA) where: Base-Base interactions energy: -319.933 where: short stacking energy: -154.115 Base-Backbone interact. energy: -2.557 local terms energy: -211.901305 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -635.016004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.016004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616004 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -163.237 Base-Backbone interact. energy: 0.941 local terms energy: -214.177008 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -553.081880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.681880 (E_RNA) where: Base-Base interactions energy: -305.763 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.757 local terms energy: -196.162558 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -445.786384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.786384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.386384 (E_RNA) where: Base-Base interactions energy: -209.982 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.621 local terms energy: -184.783331 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -410.280830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.280830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.280830 (E_RNA) where: Base-Base interactions energy: -249.993 where: short stacking energy: -133.060 Base-Backbone interact. energy: -0.522 local terms energy: -159.765736 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -947.699388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.699388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.299388 (E_RNA) where: Base-Base interactions energy: -608.249 where: short stacking energy: -271.645 Base-Backbone interact. energy: -0.672 local terms energy: -288.378871 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -80.983 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -927.979206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.979206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.379206 (E_RNA) where: Base-Base interactions energy: -589.839 where: short stacking energy: -269.805 Base-Backbone interact. energy: -0.940 local terms energy: -288.600524 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -910.730745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.730745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.130745 (E_RNA) where: Base-Base interactions energy: -599.185 where: short stacking energy: -265.006 Base-Backbone interact. energy: -0.245 local terms energy: -262.700632 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -72.604 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -825.668203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.668203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.268203 (E_RNA) where: Base-Base interactions energy: -519.993 where: short stacking energy: -241.825 Base-Backbone interact. energy: -0.567 local terms energy: -254.707870 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -760.344348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.344348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.344348 (E_RNA) where: Base-Base interactions energy: -468.136 where: short stacking energy: -213.374 Base-Backbone interact. energy: -0.841 local terms energy: -246.367127 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -662.763059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.763059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.363059 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -196.309 Base-Backbone interact. energy: -1.400 local terms energy: -209.963139 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: -50.400 (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: 171 Temperature: 1.200000 Total energy: -528.577682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.177682 (E_RNA) where: Base-Base interactions energy: -283.037 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.961 local terms energy: -194.179451 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -495.251029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.851029 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -134.349 Base-Backbone interact. energy: -1.602 local terms energy: -196.280207 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -432.680713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.680713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.880713 (E_RNA) where: Base-Base interactions energy: -206.915 where: short stacking energy: -110.805 Base-Backbone interact. energy: 0.567 local terms energy: -179.532644 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -11.098 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -328.147356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.147356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.147356 (E_RNA) where: Base-Base interactions energy: -163.348 where: short stacking energy: -98.183 Base-Backbone interact. energy: 3.194 local terms energy: -167.993677 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -14.809 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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -954.084375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.084375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.684375 (E_RNA) where: Base-Base interactions energy: -611.233 where: short stacking energy: -277.640 Base-Backbone interact. energy: -0.263 local terms energy: -292.188186 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -924.095318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.695318 (E_RNA) where: Base-Base interactions energy: -592.906 where: short stacking energy: -275.025 Base-Backbone interact. energy: -0.559 local terms energy: -280.230597 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -915.604787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.604787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.804787 (E_RNA) where: Base-Base interactions energy: -579.720 where: short stacking energy: -257.848 Base-Backbone interact. energy: -1.203 local terms energy: -287.881971 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -79.362 Dist. restrs. and SS energy: -46.800 (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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -845.148309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.148309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.748309 (E_RNA) where: Base-Base interactions energy: -527.093 where: short stacking energy: -228.238 Base-Backbone interact. energy: 0.480 local terms energy: -268.135499 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -780.464592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.464592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.064592 (E_RNA) where: Base-Base interactions energy: -485.699 where: short stacking energy: -221.671 Base-Backbone interact. energy: -1.151 local terms energy: -243.214042 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -667.607026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.607026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.207026 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -189.856 Base-Backbone interact. energy: -0.168 local terms energy: -215.005210 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: -50.400 (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: 172 Temperature: 1.200000 Total energy: -577.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.464254 (E_RNA) where: Base-Base interactions energy: -306.655 where: short stacking energy: -166.048 Base-Backbone interact. energy: 0.326 local terms energy: -222.134654 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -487.460990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.460990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.860990 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -119.333 Base-Backbone interact. energy: -0.374 local terms energy: -194.186229 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -431.022445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.022445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.622445 (E_RNA) where: Base-Base interactions energy: -204.447 where: short stacking energy: -91.681 Base-Backbone interact. energy: 1.479 local terms energy: -177.653901 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -374.130651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.130651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.130651 (E_RNA) where: Base-Base interactions energy: -211.362 where: short stacking energy: -109.599 Base-Backbone interact. energy: 2.237 local terms energy: -165.006353 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -949.228581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.228581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.828581 (E_RNA) where: Base-Base interactions energy: -599.267 where: short stacking energy: -281.419 Base-Backbone interact. energy: -0.690 local terms energy: -298.872087 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -88.845 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -926.300786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.300786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.900786 (E_RNA) where: Base-Base interactions energy: -593.390 where: short stacking energy: -268.686 Base-Backbone interact. energy: 1.825 local terms energy: -284.336189 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -916.176759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.176759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.576759 (E_RNA) where: Base-Base interactions energy: -591.104 where: short stacking energy: -274.563 Base-Backbone interact. energy: 1.300 local terms energy: -277.772290 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -78.980 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -837.244168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.244168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.844168 (E_RNA) where: Base-Base interactions energy: -503.404 where: short stacking energy: -246.988 Base-Backbone interact. energy: 0.800 local terms energy: -284.240029 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -76.191 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -782.492890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.492890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.092890 (E_RNA) where: Base-Base interactions energy: -469.245 where: short stacking energy: -226.696 Base-Backbone interact. energy: -2.343 local terms energy: -260.504834 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -68.237 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -689.355625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.355625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.955625 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -178.239 Base-Backbone interact. energy: -0.931 local terms energy: -213.619972 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: -50.400 (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: 173 Temperature: 1.200000 Total energy: -558.969631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.969631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.369631 (E_RNA) where: Base-Base interactions energy: -311.886 where: short stacking energy: -158.717 Base-Backbone interact. energy: 0.128 local terms energy: -198.612063 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -449.551112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.551112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.151112 (E_RNA) where: Base-Base interactions energy: -203.171 where: short stacking energy: -120.460 Base-Backbone interact. energy: -0.436 local terms energy: -195.543886 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -495.006599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.006599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.606599 (E_RNA) where: Base-Base interactions energy: -266.586 where: short stacking energy: -145.147 Base-Backbone interact. energy: -1.271 local terms energy: -176.749493 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -349.600709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.600709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.600709 (E_RNA) where: Base-Base interactions energy: -182.131 where: short stacking energy: -99.407 Base-Backbone interact. energy: 1.810 local terms energy: -169.279712 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -9.624 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -969.095822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.095822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.695822 (E_RNA) where: Base-Base interactions energy: -608.874 where: short stacking energy: -298.462 Base-Backbone interact. energy: -0.291 local terms energy: -309.531629 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -90.616 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -917.531215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.531215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.931215 (E_RNA) where: Base-Base interactions energy: -594.501 where: short stacking energy: -273.301 Base-Backbone interact. energy: 0.316 local terms energy: -274.746723 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -83.724 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -918.565538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.565538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.165538 (E_RNA) where: Base-Base interactions energy: -596.522 where: short stacking energy: -279.129 Base-Backbone interact. energy: 2.398 local terms energy: -274.041649 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -78.543 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -850.319714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.319714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.919714 (E_RNA) where: Base-Base interactions energy: -524.913 where: short stacking energy: -243.576 Base-Backbone interact. energy: -0.411 local terms energy: -274.595308 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -789.524783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.524783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.124783 (E_RNA) where: Base-Base interactions energy: -487.540 where: short stacking energy: -216.979 Base-Backbone interact. energy: 1.058 local terms energy: -252.642808 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -722.229514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.229514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.829514 (E_RNA) where: Base-Base interactions energy: -458.536 where: short stacking energy: -191.817 Base-Backbone interact. energy: -0.536 local terms energy: -212.757144 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: -50.400 (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: 174 Temperature: 1.200000 Total energy: -591.892995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.092995 (E_RNA) where: Base-Base interactions energy: -347.246 where: short stacking energy: -147.924 Base-Backbone interact. energy: 1.986 local terms energy: -199.832922 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -426.013280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.013280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.613280 (E_RNA) where: Base-Base interactions energy: -211.970 where: short stacking energy: -115.955 Base-Backbone interact. energy: 1.478 local terms energy: -165.120770 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -507.575486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.575486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.975486 (E_RNA) where: Base-Base interactions energy: -275.517 where: short stacking energy: -125.778 Base-Backbone interact. energy: -0.968 local terms energy: -182.490130 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -332.448542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.448542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.448542 (E_RNA) where: Base-Base interactions energy: -168.673 where: short stacking energy: -102.800 Base-Backbone interact. energy: 1.020 local terms energy: -164.795106 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -9.439 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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -954.067599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.067599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.667599 (E_RNA) where: Base-Base interactions energy: -613.049 where: short stacking energy: -285.688 Base-Backbone interact. energy: -1.296 local terms energy: -289.322151 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -83.260 Dist. restrs. and SS energy: -50.400 (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: 175 Temperature: 0.950000 Total energy: -936.363190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.363190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.963190 (E_RNA) where: Base-Base interactions energy: -598.919 where: short stacking energy: -272.084 Base-Backbone interact. energy: 0.073 local terms energy: -287.116701 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -80.761 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -923.106919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.106919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.706919 (E_RNA) where: Base-Base interactions energy: -589.446 where: short stacking energy: -264.118 Base-Backbone interact. energy: 2.977 local terms energy: -286.237861 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -835.166089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.166089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.766089 (E_RNA) where: Base-Base interactions energy: -505.601 where: short stacking energy: -237.000 Base-Backbone interact. energy: -3.857 local terms energy: -275.308107 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -810.687792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.687792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.287792 (E_RNA) where: Base-Base interactions energy: -496.523 where: short stacking energy: -231.265 Base-Backbone interact. energy: -0.722 local terms energy: -263.042337 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -634.788553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.788553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388553 (E_RNA) where: Base-Base interactions energy: -365.289 where: short stacking energy: -158.696 Base-Backbone interact. energy: -1.860 local terms energy: -217.239930 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -698.316497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.316497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.916497 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -186.588 Base-Backbone interact. energy: -3.325 local terms energy: -217.071877 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -540.314363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.314363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.914363 (E_RNA) where: Base-Base interactions energy: -285.481 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.478 local terms energy: -203.955286 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -459.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.392499 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -114.852 Base-Backbone interact. energy: -1.304 local terms energy: -187.158606 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: -45.000 (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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -327.085606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.085606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.085606 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -78.865 Base-Backbone interact. energy: -0.825 local terms energy: -160.358221 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: 5.731 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -969.274008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.274008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.874008 (E_RNA) where: Base-Base interactions energy: -613.615 where: short stacking energy: -298.834 Base-Backbone interact. energy: -0.007 local terms energy: -305.252275 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -89.049 Dist. restrs. and SS energy: -50.400 (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: 176 Temperature: 0.950000 Total energy: -942.440532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.440532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.040532 (E_RNA) where: Base-Base interactions energy: -592.271 where: short stacking energy: -281.724 Base-Backbone interact. energy: -0.540 local terms energy: -299.229234 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -86.947 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -922.535665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.535665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.135665 (E_RNA) where: Base-Base interactions energy: -580.669 where: short stacking energy: -255.199 Base-Backbone interact. energy: -0.161 local terms energy: -291.305850 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -80.892 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -806.961368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.961368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.561368 (E_RNA) where: Base-Base interactions energy: -516.276 where: short stacking energy: -224.827 Base-Backbone interact. energy: -1.625 local terms energy: -238.659860 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -812.829714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.829714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.429714 (E_RNA) where: Base-Base interactions energy: -497.430 where: short stacking energy: -231.793 Base-Backbone interact. energy: -0.745 local terms energy: -264.254134 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -632.176694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.176694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776694 (E_RNA) where: Base-Base interactions energy: -375.610 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.966 local terms energy: -205.201618 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -663.420846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.420846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020846 (E_RNA) where: Base-Base interactions energy: -387.784 where: short stacking energy: -164.918 Base-Backbone interact. energy: -1.693 local terms energy: -223.543366 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -457.395540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.395540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.995540 (E_RNA) where: Base-Base interactions energy: -220.970 where: short stacking energy: -111.247 Base-Backbone interact. energy: -1.788 local terms energy: -184.237699 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -451.104051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.504051 (E_RNA) where: Base-Base interactions energy: -226.182 where: short stacking energy: -108.912 Base-Backbone interact. energy: -0.129 local terms energy: -176.192172 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -312.099152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.099152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.099152 (E_RNA) where: Base-Base interactions energy: -154.688 where: short stacking energy: -90.352 Base-Backbone interact. energy: -1.114 local terms energy: -156.297656 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -15.674 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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -958.393444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.393444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.993444 (E_RNA) where: Base-Base interactions energy: -601.368 where: short stacking energy: -271.498 Base-Backbone interact. energy: -0.188 local terms energy: -306.437403 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -82.697 Dist. restrs. and SS energy: -50.400 (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: 177 Temperature: 0.950000 Total energy: -958.041667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.041667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.641667 (E_RNA) where: Base-Base interactions energy: -610.538 where: short stacking energy: -281.597 Base-Backbone interact. energy: -0.541 local terms energy: -296.562046 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -84.306 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -913.440709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.440709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.040709 (E_RNA) where: Base-Base interactions energy: -592.251 where: short stacking energy: -244.915 Base-Backbone interact. energy: -1.120 local terms energy: -269.669985 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -835.644693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.644693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.244693 (E_RNA) where: Base-Base interactions energy: -523.509 where: short stacking energy: -240.558 Base-Backbone interact. energy: -0.142 local terms energy: -261.593862 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -795.044949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.044949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.244949 (E_RNA) where: Base-Base interactions energy: -488.397 where: short stacking energy: -213.900 Base-Backbone interact. energy: -0.418 local terms energy: -259.430756 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: -46.800 (S_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: 177 Temperature: 1.150000 Total energy: -685.599247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.599247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.199247 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -184.835 Base-Backbone interact. energy: -1.006 local terms energy: -231.616077 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: -50.400 (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: 177 Temperature: 1.200000 Total energy: -644.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.905076 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -145.956 Base-Backbone interact. energy: -1.522 local terms energy: -213.103683 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -470.070537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.070537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.670537 (E_RNA) where: Base-Base interactions energy: -236.126 where: short stacking energy: -125.254 Base-Backbone interact. energy: -0.361 local terms energy: -183.183550 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -454.744700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.744700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.344700 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.278 local terms energy: -188.890287 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -341.052375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.052375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.052375 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -89.788 Base-Backbone interact. energy: -1.059 local terms energy: -174.396298 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -13.856 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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -986.786858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.786858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.186858 (E_RNA) where: Base-Base interactions energy: -642.261 where: short stacking energy: -300.087 Base-Backbone interact. energy: -1.071 local terms energy: -294.854673 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -93.438 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -953.198611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.198611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.798611 (E_RNA) where: Base-Base interactions energy: -611.128 where: short stacking energy: -264.652 Base-Backbone interact. energy: -0.051 local terms energy: -291.620034 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -924.026685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.026685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.626685 (E_RNA) where: Base-Base interactions energy: -592.166 where: short stacking energy: -269.473 Base-Backbone interact. energy: -0.478 local terms energy: -280.982733 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -818.363143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.363143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.963143 (E_RNA) where: Base-Base interactions energy: -504.467 where: short stacking energy: -234.952 Base-Backbone interact. energy: -0.416 local terms energy: -263.080123 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -795.911265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.911265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.511265 (E_RNA) where: Base-Base interactions energy: -501.319 where: short stacking energy: -233.781 Base-Backbone interact. energy: -0.488 local terms energy: -243.703683 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -704.156370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.156370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.356370 (E_RNA) where: Base-Base interactions energy: -445.763 where: short stacking energy: -201.637 Base-Backbone interact. energy: -0.588 local terms energy: -211.005259 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: -46.800 (S_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: 178 Temperature: 1.200000 Total energy: -635.702021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.702021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302021 (E_RNA) where: Base-Base interactions energy: -366.167 where: short stacking energy: -174.802 Base-Backbone interact. energy: -1.211 local terms energy: -217.923814 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -493.572283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.572283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.972283 (E_RNA) where: Base-Base interactions energy: -256.859 where: short stacking energy: -157.938 Base-Backbone interact. energy: 2.919 local terms energy: -191.031701 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -478.681065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.681065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.281065 (E_RNA) where: Base-Base interactions energy: -247.604 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.101 local terms energy: -180.575569 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -337.337110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.337110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.337110 (E_RNA) where: Base-Base interactions energy: -159.521 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.490 local terms energy: -177.326731 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -8.942 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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -991.585450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.585450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.185450 (E_RNA) where: Base-Base interactions energy: -635.133 where: short stacking energy: -289.627 Base-Backbone interact. energy: -0.366 local terms energy: -305.686885 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -94.740 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -931.278928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.278928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.878928 (E_RNA) where: Base-Base interactions energy: -584.910 where: short stacking energy: -268.399 Base-Backbone interact. energy: -0.684 local terms energy: -295.285040 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -83.308 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -922.468080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.468080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.068080 (E_RNA) where: Base-Base interactions energy: -595.503 where: short stacking energy: -257.780 Base-Backbone interact. energy: -0.360 local terms energy: -276.205236 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -807.961406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.961406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.361406 (E_RNA) where: Base-Base interactions energy: -496.885 where: short stacking energy: -221.426 Base-Backbone interact. energy: -0.428 local terms energy: -262.048668 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -790.122940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.122940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.722940 (E_RNA) where: Base-Base interactions energy: -476.245 where: short stacking energy: -230.106 Base-Backbone interact. energy: 0.727 local terms energy: -264.204913 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -708.001183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.001183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.601183 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -178.500 Base-Backbone interact. energy: -1.114 local terms energy: -233.304806 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: -50.400 (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: 179 Temperature: 1.200000 Total energy: -596.581451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181451 (E_RNA) where: Base-Base interactions energy: -327.936 where: short stacking energy: -153.225 Base-Backbone interact. energy: -1.241 local terms energy: -217.004406 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -538.138396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.738396 (E_RNA) where: Base-Base interactions energy: -300.090 where: short stacking energy: -142.427 Base-Backbone interact. energy: -1.319 local terms energy: -186.329357 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -469.105665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.105665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.505665 (E_RNA) where: Base-Base interactions energy: -242.452 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.566 local terms energy: -177.487584 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -332.492679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.492679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.492679 (E_RNA) where: Base-Base interactions energy: -157.108 where: short stacking energy: -93.141 Base-Backbone interact. energy: -0.207 local terms energy: -175.177011 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -11.347 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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1000.722288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.722288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.322288 (E_RNA) where: Base-Base interactions energy: -635.442 where: short stacking energy: -288.436 Base-Backbone interact. energy: -0.649 local terms energy: -314.231244 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -90.812 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -933.171304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.171304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.771304 (E_RNA) where: Base-Base interactions energy: -586.341 where: short stacking energy: -266.121 Base-Backbone interact. energy: -0.676 local terms energy: -295.754136 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -929.728080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.728080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.928080 (E_RNA) where: Base-Base interactions energy: -589.552 where: short stacking energy: -262.915 Base-Backbone interact. energy: -0.174 local terms energy: -293.202396 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -81.945 Dist. restrs. and SS energy: -46.800 (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: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -837.279641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.279641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.679641 (E_RNA) where: Base-Base interactions energy: -521.719 where: short stacking energy: -234.034 Base-Backbone interact. energy: 0.787 local terms energy: -267.747862 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -802.306276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.306276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.906276 (E_RNA) where: Base-Base interactions energy: -507.606 where: short stacking energy: -246.536 Base-Backbone interact. energy: -0.225 local terms energy: -244.074934 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -721.398799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.398799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.998799 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -183.106 Base-Backbone interact. energy: 2.045 local terms energy: -229.591056 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: -50.400 (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: 180 Temperature: 1.200000 Total energy: -615.822032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.822032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022032 (E_RNA) where: Base-Base interactions energy: -363.481 where: short stacking energy: -182.879 Base-Backbone interact. energy: -0.679 local terms energy: -204.862128 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -534.784428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.984428 (E_RNA) where: Base-Base interactions energy: -281.007 where: short stacking energy: -129.263 Base-Backbone interact. energy: -1.799 local terms energy: -205.178942 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -454.471557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.471557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.871557 (E_RNA) where: Base-Base interactions energy: -236.551 where: short stacking energy: -132.465 Base-Backbone interact. energy: -1.030 local terms energy: -168.290964 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -316.051780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.051780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.051780 (E_RNA) where: Base-Base interactions energy: -162.721 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.380 local terms energy: -152.950203 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -3.052 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: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1001.410516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.410516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.010516 (E_RNA) where: Base-Base interactions energy: -642.502 where: short stacking energy: -294.436 Base-Backbone interact. energy: -0.691 local terms energy: -307.817819 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -90.894 Dist. restrs. and SS energy: -50.400 (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: 181 Temperature: 0.950000 Total energy: -957.781604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.781604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.381604 (E_RNA) where: Base-Base interactions energy: -614.525 where: short stacking energy: -294.959 Base-Backbone interact. energy: -0.650 local terms energy: -292.205809 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -902.376426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.376426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.776426 (E_RNA) where: Base-Base interactions energy: -575.916 where: short stacking energy: -246.191 Base-Backbone interact. energy: -1.100 local terms energy: -276.760216 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -71.274 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -806.526004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.526004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.926004 (E_RNA) where: Base-Base interactions energy: -484.391 where: short stacking energy: -228.832 Base-Backbone interact. energy: -0.351 local terms energy: -273.184065 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -794.775353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.775353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.375353 (E_RNA) where: Base-Base interactions energy: -490.800 where: short stacking energy: -228.874 Base-Backbone interact. energy: -0.720 local terms energy: -252.856098 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -758.431739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.431739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.031739 (E_RNA) where: Base-Base interactions energy: -473.485 where: short stacking energy: -202.638 Base-Backbone interact. energy: 1.540 local terms energy: -236.087100 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: -50.400 (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: 181 Temperature: 1.200000 Total energy: -587.494529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.694529 (E_RNA) where: Base-Base interactions energy: -333.444 where: short stacking energy: -169.576 Base-Backbone interact. energy: 0.026 local terms energy: -207.276679 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -535.669380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.669380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.069380 (E_RNA) where: Base-Base interactions energy: -296.409 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.797 local terms energy: -189.862912 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -439.529897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.529897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.129897 (E_RNA) where: Base-Base interactions energy: -199.285 where: short stacking energy: -110.005 Base-Backbone interact. energy: 0.864 local terms energy: -190.709541 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -283.739013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.739013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739013 (E_RNA) where: Base-Base interactions energy: -138.073 where: short stacking energy: -77.110 Base-Backbone interact. energy: 0.273 local terms energy: -145.938911 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 9.892 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -992.721730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.721730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.321730 (E_RNA) where: Base-Base interactions energy: -630.409 where: short stacking energy: -297.121 Base-Backbone interact. energy: -0.260 local terms energy: -311.653092 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -92.006 Dist. restrs. and SS energy: -50.400 (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: 182 Temperature: 0.950000 Total energy: -944.968929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.968929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.568929 (E_RNA) where: Base-Base interactions energy: -593.095 where: short stacking energy: -271.785 Base-Backbone interact. energy: -0.196 local terms energy: -301.277459 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -85.313 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -913.184393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.184393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.584393 (E_RNA) where: Base-Base interactions energy: -575.279 where: short stacking energy: -247.829 Base-Backbone interact. energy: -1.089 local terms energy: -288.216039 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -853.058956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.058956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.658956 (E_RNA) where: Base-Base interactions energy: -546.092 where: short stacking energy: -257.276 Base-Backbone interact. energy: -0.694 local terms energy: -255.873067 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -786.806702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.806702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.406702 (E_RNA) where: Base-Base interactions energy: -474.712 where: short stacking energy: -238.971 Base-Backbone interact. energy: -1.524 local terms energy: -260.171488 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -748.194519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.194519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.794519 (E_RNA) where: Base-Base interactions energy: -474.229 where: short stacking energy: -209.119 Base-Backbone interact. energy: -1.837 local terms energy: -221.728571 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: -50.400 (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: 182 Temperature: 1.200000 Total energy: -546.731743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.131743 (E_RNA) where: Base-Base interactions energy: -309.526 where: short stacking energy: -143.493 Base-Backbone interact. energy: -2.205 local terms energy: -186.400955 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -526.628418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.228418 (E_RNA) where: Base-Base interactions energy: -271.587 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.505 local terms energy: -204.137070 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -441.468891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.468891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.068891 (E_RNA) where: Base-Base interactions energy: -225.153 where: short stacking energy: -111.093 Base-Backbone interact. energy: 2.589 local terms energy: -168.505428 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -328.763112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.763112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.763112 (E_RNA) where: Base-Base interactions energy: -178.543 where: short stacking energy: -89.733 Base-Backbone interact. energy: -1.593 local terms energy: -148.627481 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -6.814 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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -994.643803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.643803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.243803 (E_RNA) where: Base-Base interactions energy: -642.890 where: short stacking energy: -294.729 Base-Backbone interact. energy: -0.899 local terms energy: -300.455247 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -92.706 Dist. restrs. and SS energy: -50.400 (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: 183 Temperature: 0.950000 Total energy: -928.045063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.045063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.445063 (E_RNA) where: Base-Base interactions energy: -605.803 where: short stacking energy: -264.726 Base-Backbone interact. energy: -0.186 local terms energy: -273.455261 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -75.055 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -901.090869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.090869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.490869 (E_RNA) where: Base-Base interactions energy: -584.327 where: short stacking energy: -246.126 Base-Backbone interact. energy: 0.582 local terms energy: -268.745974 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -73.130 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -887.813732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.813732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.413732 (E_RNA) where: Base-Base interactions energy: -568.909 where: short stacking energy: -266.333 Base-Backbone interact. energy: -0.479 local terms energy: -268.026352 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -80.467 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -778.232894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.232894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.832894 (E_RNA) where: Base-Base interactions energy: -488.758 where: short stacking energy: -226.415 Base-Backbone interact. energy: 0.097 local terms energy: -239.172418 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -727.865330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.865330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.065330 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -189.123 Base-Backbone interact. energy: 1.986 local terms energy: -256.775780 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: -46.800 (S_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: 183 Temperature: 1.200000 Total energy: -574.744962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944962 (E_RNA) where: Base-Base interactions energy: -328.411 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.736 local terms energy: -198.797650 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -541.299098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.299098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.699098 (E_RNA) where: Base-Base interactions energy: -298.283 where: short stacking energy: -141.494 Base-Backbone interact. energy: -1.005 local terms energy: -193.410807 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -426.611627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.611627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.811627 (E_RNA) where: Base-Base interactions energy: -210.665 where: short stacking energy: -111.203 Base-Backbone interact. energy: -0.256 local terms energy: -168.890262 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -334.843900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.843900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.843900 (E_RNA) where: Base-Base interactions energy: -182.181 where: short stacking energy: -104.281 Base-Backbone interact. energy: 1.928 local terms energy: -154.590706 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -3.547 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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -982.534940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.534940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.134940 (E_RNA) where: Base-Base interactions energy: -629.215 where: short stacking energy: -297.291 Base-Backbone interact. energy: -0.183 local terms energy: -302.736386 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -90.316 Dist. restrs. and SS energy: -50.400 (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: 184 Temperature: 0.950000 Total energy: -929.418996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.418996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.018996 (E_RNA) where: Base-Base interactions energy: -605.013 where: short stacking energy: -270.021 Base-Backbone interact. energy: -1.035 local terms energy: -272.971279 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -71.992 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -907.730938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.730938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.130938 (E_RNA) where: Base-Base interactions energy: -583.016 where: short stacking energy: -256.776 Base-Backbone interact. energy: 0.204 local terms energy: -276.319313 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -849.199031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.199031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.799031 (E_RNA) where: Base-Base interactions energy: -545.766 where: short stacking energy: -236.399 Base-Backbone interact. energy: -1.639 local terms energy: -251.394362 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -68.571 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -780.219436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.219436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.619436 (E_RNA) where: Base-Base interactions energy: -464.356 where: short stacking energy: -215.988 Base-Backbone interact. energy: -0.162 local terms energy: -267.101454 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -60.458 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -730.757020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.757020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.357020 (E_RNA) where: Base-Base interactions energy: -459.270 where: short stacking energy: -202.212 Base-Backbone interact. energy: -0.504 local terms energy: -220.582961 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: -50.400 (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: 184 Temperature: 1.200000 Total energy: -572.492604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.492604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.092604 (E_RNA) where: Base-Base interactions energy: -317.706 where: short stacking energy: -147.532 Base-Backbone interact. energy: -1.032 local terms energy: -203.355061 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -479.623092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.623092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.223092 (E_RNA) where: Base-Base interactions energy: -241.368 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.226 local terms energy: -187.629499 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -447.813537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.813537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.413537 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -113.460 Base-Backbone interact. energy: 0.585 local terms energy: -168.323972 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -320.461424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.461424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.461424 (E_RNA) where: Base-Base interactions energy: -156.012 where: short stacking energy: -87.275 Base-Backbone interact. energy: 1.598 local terms energy: -166.047577 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -4.491 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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -992.410849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.410849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.010849 (E_RNA) where: Base-Base interactions energy: -634.651 where: short stacking energy: -284.805 Base-Backbone interact. energy: 0.091 local terms energy: -307.450762 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -83.631 Dist. restrs. and SS energy: -50.400 (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: 185 Temperature: 0.950000 Total energy: -919.081347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.081347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.681347 (E_RNA) where: Base-Base interactions energy: -585.467 where: short stacking energy: -253.644 Base-Backbone interact. energy: -0.657 local terms energy: -282.557112 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -904.700570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.700570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.300570 (E_RNA) where: Base-Base interactions energy: -576.929 where: short stacking energy: -251.853 Base-Backbone interact. energy: -0.260 local terms energy: -277.111777 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -75.970 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -845.678690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.278690 (E_RNA) where: Base-Base interactions energy: -530.542 where: short stacking energy: -248.897 Base-Backbone interact. energy: -0.679 local terms energy: -264.057977 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -807.175984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.175984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.775984 (E_RNA) where: Base-Base interactions energy: -482.764 where: short stacking energy: -230.106 Base-Backbone interact. energy: -0.441 local terms energy: -273.571012 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -70.906 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -747.794840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.794840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.394840 (E_RNA) where: Base-Base interactions energy: -473.302 where: short stacking energy: -194.657 Base-Backbone interact. energy: -1.238 local terms energy: -222.854332 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: -50.400 (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: 185 Temperature: 1.200000 Total energy: -580.353273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.353273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953273 (E_RNA) where: Base-Base interactions energy: -320.835 where: short stacking energy: -155.623 Base-Backbone interact. energy: 0.215 local terms energy: -209.333215 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -457.280123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.280123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.880123 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.253 local terms energy: -196.790740 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -447.692559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.692559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.092559 (E_RNA) where: Base-Base interactions energy: -226.391 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.949 local terms energy: -171.751908 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -309.705058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.705058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.705058 (E_RNA) where: Base-Base interactions energy: -149.480 where: short stacking energy: -76.791 Base-Backbone interact. energy: 1.071 local terms energy: -161.295840 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -999.005651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.005651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.605651 (E_RNA) where: Base-Base interactions energy: -631.531 where: short stacking energy: -295.955 Base-Backbone interact. energy: -0.383 local terms energy: -316.691135 where: bonds (distance) C4'-P energy: -64.498 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -86.626 Dist. restrs. and SS energy: -50.400 (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: 186 Temperature: 0.950000 Total energy: -929.822796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.822796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.222796 (E_RNA) where: Base-Base interactions energy: -591.105 where: short stacking energy: -267.768 Base-Backbone interact. energy: -1.748 local terms energy: -288.369950 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -83.306 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -916.233472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.233472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.833472 (E_RNA) where: Base-Base interactions energy: -584.743 where: short stacking energy: -261.181 Base-Backbone interact. energy: -0.211 local terms energy: -280.879512 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -844.696258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.696258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.896258 (E_RNA) where: Base-Base interactions energy: -541.507 where: short stacking energy: -239.633 Base-Backbone interact. energy: -0.395 local terms energy: -255.993975 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: -46.800 (S_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: 186 Temperature: 1.100000 Total energy: -801.468015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.468015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.068015 (E_RNA) where: Base-Base interactions energy: -488.323 where: short stacking energy: -226.816 Base-Backbone interact. energy: -0.493 local terms energy: -262.252037 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -692.218433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.218433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.618433 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.267 local terms energy: -212.133738 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -582.124576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524576 (E_RNA) where: Base-Base interactions energy: -353.464 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.129 local terms energy: -179.932148 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -479.055241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.055241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.655241 (E_RNA) where: Base-Base interactions energy: -235.091 where: short stacking energy: -124.237 Base-Backbone interact. energy: 0.977 local terms energy: -194.540779 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -445.422605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.422605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.022605 (E_RNA) where: Base-Base interactions energy: -223.777 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.962 local terms energy: -170.283685 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -308.271529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.271529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.271529 (E_RNA) where: Base-Base interactions energy: -163.638 where: short stacking energy: -91.480 Base-Backbone interact. energy: -0.704 local terms energy: -143.928934 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -8.974 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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1003.573814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.573814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.173814 (E_RNA) where: Base-Base interactions energy: -651.263 where: short stacking energy: -300.983 Base-Backbone interact. energy: 1.081 local terms energy: -302.991429 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -92.278 Dist. restrs. and SS energy: -50.400 (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: 187 Temperature: 0.950000 Total energy: -914.260693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.260693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.860693 (E_RNA) where: Base-Base interactions energy: -585.412 where: short stacking energy: -255.484 Base-Backbone interact. energy: -0.103 local terms energy: -278.346162 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -82.469 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -906.823928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.823928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.423928 (E_RNA) where: Base-Base interactions energy: -581.168 where: short stacking energy: -259.717 Base-Backbone interact. energy: 2.789 local terms energy: -278.045502 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -81.079 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -827.321299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.321299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.921299 (E_RNA) where: Base-Base interactions energy: -497.486 where: short stacking energy: -243.674 Base-Backbone interact. energy: -0.032 local terms energy: -279.402975 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -73.597 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -816.009904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.009904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.609904 (E_RNA) where: Base-Base interactions energy: -515.747 where: short stacking energy: -227.761 Base-Backbone interact. energy: -3.143 local terms energy: -246.720443 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -731.747884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.747884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.347884 (E_RNA) where: Base-Base interactions energy: -455.422 where: short stacking energy: -199.728 Base-Backbone interact. energy: -0.987 local terms energy: -224.938290 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: -50.400 (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: 187 Temperature: 1.200000 Total energy: -556.743216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343216 (E_RNA) where: Base-Base interactions energy: -304.321 where: short stacking energy: -145.171 Base-Backbone interact. energy: 2.307 local terms energy: -204.328446 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -466.570466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.570466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.770466 (E_RNA) where: Base-Base interactions energy: -227.363 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.152 local terms energy: -192.255064 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -467.004084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.004084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.604084 (E_RNA) where: Base-Base interactions energy: -210.744 where: short stacking energy: -106.126 Base-Backbone interact. energy: -0.415 local terms energy: -205.444419 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -319.566983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.566983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.566983 (E_RNA) where: Base-Base interactions energy: -170.135 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.642 local terms energy: -148.790567 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -4.913 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -993.227377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.227377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.827377 (E_RNA) where: Base-Base interactions energy: -644.976 where: short stacking energy: -296.687 Base-Backbone interact. energy: 0.013 local terms energy: -297.864197 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -90.944 Dist. restrs. and SS energy: -50.400 (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: 188 Temperature: 0.950000 Total energy: -933.722171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.722171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.322171 (E_RNA) where: Base-Base interactions energy: -598.609 where: short stacking energy: -278.251 Base-Backbone interact. energy: -0.436 local terms energy: -284.277399 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -77.797 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -895.909822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.909822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.509822 (E_RNA) where: Base-Base interactions energy: -558.948 where: short stacking energy: -246.239 Base-Backbone interact. energy: -0.277 local terms energy: -286.284865 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -79.040 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -830.015221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.015221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.615221 (E_RNA) where: Base-Base interactions energy: -517.655 where: short stacking energy: -251.579 Base-Backbone interact. energy: -0.167 local terms energy: -261.793401 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -786.688645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.688645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.288645 (E_RNA) where: Base-Base interactions energy: -482.035 where: short stacking energy: -231.739 Base-Backbone interact. energy: 2.250 local terms energy: -256.503752 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -736.261978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.261978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.861978 (E_RNA) where: Base-Base interactions energy: -472.092 where: short stacking energy: -186.889 Base-Backbone interact. energy: 3.930 local terms energy: -217.700176 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -50.400 (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: 188 Temperature: 1.200000 Total energy: -554.335449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.935449 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.999 local terms energy: -185.031376 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -462.451139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.451139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.051139 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -114.597 Base-Backbone interact. energy: 7.421 local terms energy: -179.837551 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -446.814194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.814194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.214194 (E_RNA) where: Base-Base interactions energy: -224.033 where: short stacking energy: -124.617 Base-Backbone interact. energy: 0.169 local terms energy: -174.349956 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -312.257370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.257370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.257370 (E_RNA) where: Base-Base interactions energy: -142.286 where: short stacking energy: -77.417 Base-Backbone interact. energy: -1.551 local terms energy: -168.420691 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -981.837217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.837217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.437217 (E_RNA) where: Base-Base interactions energy: -625.244 where: short stacking energy: -280.717 Base-Backbone interact. energy: -1.168 local terms energy: -305.024890 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -67.257 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -84.758 Dist. restrs. and SS energy: -50.400 (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: 189 Temperature: 0.950000 Total energy: -914.223673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.223673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.823673 (E_RNA) where: Base-Base interactions energy: -584.932 where: short stacking energy: -263.063 Base-Backbone interact. energy: -0.341 local terms energy: -278.550361 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -908.563011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.563011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.163011 (E_RNA) where: Base-Base interactions energy: -575.665 where: short stacking energy: -263.471 Base-Backbone interact. energy: 1.238 local terms energy: -283.736054 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -78.145 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -801.273441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.273441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.873441 (E_RNA) where: Base-Base interactions energy: -482.904 where: short stacking energy: -234.811 Base-Backbone interact. energy: -0.741 local terms energy: -267.227811 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -794.111686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.111686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.711686 (E_RNA) where: Base-Base interactions energy: -501.374 where: short stacking energy: -228.564 Base-Backbone interact. energy: 0.495 local terms energy: -242.833437 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -739.876775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.876775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.276775 (E_RNA) where: Base-Base interactions energy: -467.179 where: short stacking energy: -202.029 Base-Backbone interact. energy: 1.656 local terms energy: -225.753971 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -555.299647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.899647 (E_RNA) where: Base-Base interactions energy: -305.175 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.690 local terms energy: -199.034591 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -478.484322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.484322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084322 (E_RNA) where: Base-Base interactions energy: -221.387 where: short stacking energy: -114.586 Base-Backbone interact. energy: -1.289 local terms energy: -205.408087 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -440.771291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.771291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.171291 (E_RNA) where: Base-Base interactions energy: -208.937 where: short stacking energy: -94.318 Base-Backbone interact. energy: -0.988 local terms energy: -182.246412 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -334.815479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.815479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.815479 (E_RNA) where: Base-Base interactions energy: -168.927 where: short stacking energy: -105.590 Base-Backbone interact. energy: 1.114 local terms energy: -167.003221 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -7.354 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -984.940820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.940820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.540820 (E_RNA) where: Base-Base interactions energy: -625.367 where: short stacking energy: -296.560 Base-Backbone interact. energy: -0.237 local terms energy: -308.937214 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -89.822 Dist. restrs. and SS energy: -50.400 (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: 190 Temperature: 0.950000 Total energy: -915.984528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.984528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.184528 (E_RNA) where: Base-Base interactions energy: -594.853 where: short stacking energy: -279.292 Base-Backbone interact. energy: -0.951 local terms energy: -273.379956 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -902.315705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.315705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.715705 (E_RNA) where: Base-Base interactions energy: -570.397 where: short stacking energy: -261.234 Base-Backbone interact. energy: 0.082 local terms energy: -283.400790 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -74.282 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -810.986106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.986106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.586106 (E_RNA) where: Base-Base interactions energy: -486.950 where: short stacking energy: -234.639 Base-Backbone interact. energy: 0.252 local terms energy: -273.888020 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -69.174 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -816.922681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.922681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.522681 (E_RNA) where: Base-Base interactions energy: -496.271 where: short stacking energy: -249.774 Base-Backbone interact. energy: -1.162 local terms energy: -269.089607 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -782.813759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.813759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.013759 (E_RNA) where: Base-Base interactions energy: -494.855 where: short stacking energy: -208.048 Base-Backbone interact. energy: -2.967 local terms energy: -238.191639 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: -46.800 (S_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: 190 Temperature: 1.200000 Total energy: -609.389234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.389234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589234 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -177.620 Base-Backbone interact. energy: -0.268 local terms energy: -204.617932 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -452.464395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.464395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.664395 (E_RNA) where: Base-Base interactions energy: -207.431 where: short stacking energy: -118.195 Base-Backbone interact. energy: 2.221 local terms energy: -200.454521 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -448.601798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.601798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.801798 (E_RNA) where: Base-Base interactions energy: -227.130 where: short stacking energy: -107.091 Base-Backbone interact. energy: -1.779 local terms energy: -172.893142 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -302.747493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.747493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.747493 (E_RNA) where: Base-Base interactions energy: -149.823 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.586 local terms energy: -152.338435 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -0.547 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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -987.308349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.308349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.908349 (E_RNA) where: Base-Base interactions energy: -632.841 where: short stacking energy: -299.466 Base-Backbone interact. energy: -0.563 local terms energy: -303.504576 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -85.899 Dist. restrs. and SS energy: -50.400 (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: 191 Temperature: 0.950000 Total energy: -927.489517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.489517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.889517 (E_RNA) where: Base-Base interactions energy: -586.353 where: short stacking energy: -271.893 Base-Backbone interact. energy: -0.674 local terms energy: -291.862569 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -889.482406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.482406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.082406 (E_RNA) where: Base-Base interactions energy: -570.971 where: short stacking energy: -243.895 Base-Backbone interact. energy: 0.383 local terms energy: -268.494702 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -838.093312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.093312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.693312 (E_RNA) where: Base-Base interactions energy: -502.967 where: short stacking energy: -238.108 Base-Backbone interact. energy: -0.712 local terms energy: -284.014208 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -782.331270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.331270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.731270 (E_RNA) where: Base-Base interactions energy: -477.683 where: short stacking energy: -231.914 Base-Backbone interact. energy: -0.470 local terms energy: -255.578305 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -742.384308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.384308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.584308 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -204.742 Base-Backbone interact. energy: -0.958 local terms energy: -254.500417 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: -46.800 (S_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: 191 Temperature: 1.200000 Total energy: -577.968334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.368334 (E_RNA) where: Base-Base interactions energy: -330.731 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.606 local terms energy: -198.031108 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -468.236822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.236822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.836822 (E_RNA) where: Base-Base interactions energy: -238.320 where: short stacking energy: -119.151 Base-Backbone interact. energy: 0.775 local terms energy: -180.292513 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -464.105328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.705328 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -126.919 Base-Backbone interact. energy: 3.465 local terms energy: -182.649555 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -317.595251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.595251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.595251 (E_RNA) where: Base-Base interactions energy: -156.999 where: short stacking energy: -82.783 Base-Backbone interact. energy: 0.209 local terms energy: -160.805354 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: 3.332 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -979.367362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.367362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.967362 (E_RNA) where: Base-Base interactions energy: -631.039 where: short stacking energy: -293.565 Base-Backbone interact. energy: 1.500 local terms energy: -299.427748 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -83.632 Dist. restrs. and SS energy: -50.400 (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: 192 Temperature: 0.950000 Total energy: -928.308163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.308163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.908163 (E_RNA) where: Base-Base interactions energy: -599.626 where: short stacking energy: -271.206 Base-Backbone interact. energy: 1.555 local terms energy: -279.837427 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -82.327 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -905.499318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.499318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.099318 (E_RNA) where: Base-Base interactions energy: -572.042 where: short stacking energy: -251.096 Base-Backbone interact. energy: -0.623 local terms energy: -282.434699 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -82.129 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -844.515411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.515411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.115411 (E_RNA) where: Base-Base interactions energy: -505.981 where: short stacking energy: -247.413 Base-Backbone interact. energy: 0.087 local terms energy: -288.221949 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -85.243 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -767.967301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.967301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.567301 (E_RNA) where: Base-Base interactions energy: -491.264 where: short stacking energy: -212.950 Base-Backbone interact. energy: 5.133 local terms energy: -231.435835 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -780.612103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.612103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.212103 (E_RNA) where: Base-Base interactions energy: -477.238 where: short stacking energy: -236.788 Base-Backbone interact. energy: -0.584 local terms energy: -252.390862 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: -50.400 (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: 192 Temperature: 1.200000 Total energy: -608.473723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.673723 (E_RNA) where: Base-Base interactions energy: -329.641 where: short stacking energy: -160.618 Base-Backbone interact. energy: -1.536 local terms energy: -230.496147 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -507.620700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.220700 (E_RNA) where: Base-Base interactions energy: -265.574 where: short stacking energy: -145.319 Base-Backbone interact. energy: -1.324 local terms energy: -190.322724 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -436.423742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.423742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.823742 (E_RNA) where: Base-Base interactions energy: -212.315 where: short stacking energy: -106.393 Base-Backbone interact. energy: 0.954 local terms energy: -176.462787 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -327.458505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.458505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.458505 (E_RNA) where: Base-Base interactions energy: -163.599 where: short stacking energy: -88.314 Base-Backbone interact. energy: -0.292 local terms energy: -163.567778 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -4.884 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -989.009842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.009842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.609842 (E_RNA) where: Base-Base interactions energy: -633.791 where: short stacking energy: -292.818 Base-Backbone interact. energy: -0.656 local terms energy: -304.162785 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -86.185 Dist. restrs. and SS energy: -50.400 (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: 193 Temperature: 0.950000 Total energy: -919.285172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.285172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.485172 (E_RNA) where: Base-Base interactions energy: -576.800 where: short stacking energy: -254.498 Base-Backbone interact. energy: -0.691 local terms energy: -294.994866 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -77.318 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -902.808579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.808579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.208579 (E_RNA) where: Base-Base interactions energy: -577.557 where: short stacking energy: -253.132 Base-Backbone interact. energy: 0.330 local terms energy: -276.980771 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -79.942 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -787.152909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.152909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.752909 (E_RNA) where: Base-Base interactions energy: -520.897 where: short stacking energy: -209.618 Base-Backbone interact. energy: -0.842 local terms energy: -215.014174 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -806.907817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.907817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.507817 (E_RNA) where: Base-Base interactions energy: -500.134 where: short stacking energy: -239.854 Base-Backbone interact. energy: -0.371 local terms energy: -256.002992 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -71.528 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -755.143561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.143561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.743561 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -215.454 Base-Backbone interact. energy: -1.840 local terms energy: -254.435329 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: -50.400 (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: 193 Temperature: 1.200000 Total energy: -575.364412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.364412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964412 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -152.301 Base-Backbone interact. energy: -1.121 local terms energy: -189.010725 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -511.920758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.920758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.320758 (E_RNA) where: Base-Base interactions energy: -274.149 where: short stacking energy: -150.442 Base-Backbone interact. energy: -1.091 local terms energy: -188.080639 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -436.810527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.810527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.210527 (E_RNA) where: Base-Base interactions energy: -199.643 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.098 local terms energy: -188.469264 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -319.099118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.099118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.099118 (E_RNA) where: Base-Base interactions energy: -158.466 where: short stacking energy: -87.562 Base-Backbone interact. energy: -0.510 local terms energy: -160.123110 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -12.167 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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -979.213739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.213739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.813739 (E_RNA) where: Base-Base interactions energy: -634.156 where: short stacking energy: -295.687 Base-Backbone interact. energy: -0.573 local terms energy: -294.084923 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -88.350 Dist. restrs. and SS energy: -50.400 (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: 194 Temperature: 0.950000 Total energy: -929.022882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.022882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.622882 (E_RNA) where: Base-Base interactions energy: -593.719 where: short stacking energy: -270.095 Base-Backbone interact. energy: -0.493 local terms energy: -284.411281 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -897.467566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.467566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.667566 (E_RNA) where: Base-Base interactions energy: -573.446 where: short stacking energy: -263.872 Base-Backbone interact. energy: -0.751 local terms energy: -276.471025 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: -46.800 (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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -778.957473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.957473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.557473 (E_RNA) where: Base-Base interactions energy: -486.690 where: short stacking energy: -199.952 Base-Backbone interact. energy: -1.670 local terms energy: -240.197824 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -736.321889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.321889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.921889 (E_RNA) where: Base-Base interactions energy: -451.284 where: short stacking energy: -206.751 Base-Backbone interact. energy: -0.106 local terms energy: -234.531710 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -780.816394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.816394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.416394 (E_RNA) where: Base-Base interactions energy: -477.890 where: short stacking energy: -221.842 Base-Backbone interact. energy: 2.050 local terms energy: -254.576707 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: -50.400 (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: 194 Temperature: 1.200000 Total energy: -553.943068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.543068 (E_RNA) where: Base-Base interactions energy: -301.306 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.849 local terms energy: -201.387378 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -465.313386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.313386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.913386 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.515 local terms energy: -193.111563 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -452.809670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.809670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.409670 (E_RNA) where: Base-Base interactions energy: -220.707 where: short stacking energy: -120.717 Base-Backbone interact. energy: -1.581 local terms energy: -180.121113 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -303.609016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.609016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.609016 (E_RNA) where: Base-Base interactions energy: -144.574 where: short stacking energy: -87.068 Base-Backbone interact. energy: 1.441 local terms energy: -160.475857 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: 1.583 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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -973.312161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.312161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.912161 (E_RNA) where: Base-Base interactions energy: -622.949 where: short stacking energy: -276.926 Base-Backbone interact. energy: -0.277 local terms energy: -299.685515 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -90.289 Dist. restrs. and SS energy: -50.400 (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: 195 Temperature: 0.950000 Total energy: -931.929732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.929732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.529732 (E_RNA) where: Base-Base interactions energy: -594.134 where: short stacking energy: -277.705 Base-Backbone interact. energy: -0.720 local terms energy: -286.675741 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -888.330443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.330443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.930443 (E_RNA) where: Base-Base interactions energy: -570.695 where: short stacking energy: -252.969 Base-Backbone interact. energy: -0.444 local terms energy: -266.791002 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -799.887783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.887783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.487783 (E_RNA) where: Base-Base interactions energy: -490.436 where: short stacking energy: -206.193 Base-Backbone interact. energy: -1.972 local terms energy: -257.079778 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -762.779145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.779145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.379145 (E_RNA) where: Base-Base interactions energy: -472.356 where: short stacking energy: -212.007 Base-Backbone interact. energy: 0.517 local terms energy: -240.540645 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -787.896641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.896641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.296641 (E_RNA) where: Base-Base interactions energy: -483.282 where: short stacking energy: -222.826 Base-Backbone interact. energy: -0.319 local terms energy: -255.695420 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -561.141455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741455 (E_RNA) where: Base-Base interactions energy: -310.459 where: short stacking energy: -142.653 Base-Backbone interact. energy: -1.574 local terms energy: -198.708403 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -461.907883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.907883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.107883 (E_RNA) where: Base-Base interactions energy: -233.486 where: short stacking energy: -123.659 Base-Backbone interact. energy: 1.768 local terms energy: -183.390264 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -440.602114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.602114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.202114 (E_RNA) where: Base-Base interactions energy: -217.003 where: short stacking energy: -117.368 Base-Backbone interact. energy: 0.297 local terms energy: -173.495402 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -216.806649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.806649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.806649 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -51.856 Base-Backbone interact. energy: 1.145 local terms energy: -150.183498 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: 11.037 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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -945.280376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.280376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.880376 (E_RNA) where: Base-Base interactions energy: -604.452 where: short stacking energy: -279.635 Base-Backbone interact. energy: -0.625 local terms energy: -289.803063 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -85.189 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -958.398840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.398840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.998840 (E_RNA) where: Base-Base interactions energy: -625.561 where: short stacking energy: -273.302 Base-Backbone interact. energy: -0.132 local terms energy: -282.305472 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -79.445 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -883.629955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.629955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.229955 (E_RNA) where: Base-Base interactions energy: -555.265 where: short stacking energy: -256.308 Base-Backbone interact. energy: -0.227 local terms energy: -277.737667 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -794.388051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.388051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.988051 (E_RNA) where: Base-Base interactions energy: -500.293 where: short stacking energy: -205.921 Base-Backbone interact. energy: -0.948 local terms energy: -242.747234 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -783.557510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.557510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.157510 (E_RNA) where: Base-Base interactions energy: -467.902 where: short stacking energy: -213.487 Base-Backbone interact. energy: -1.605 local terms energy: -263.650618 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -769.959571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.959571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.559571 (E_RNA) where: Base-Base interactions energy: -475.192 where: short stacking energy: -219.247 Base-Backbone interact. energy: -0.295 local terms energy: -244.073059 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: -50.400 (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: 196 Temperature: 1.200000 Total energy: -553.266833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.266833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.866833 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -184.582 Base-Backbone interact. energy: -2.353 local terms energy: -186.537426 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -476.520304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.520304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.920304 (E_RNA) where: Base-Base interactions energy: -232.942 where: short stacking energy: -139.482 Base-Backbone interact. energy: -1.255 local terms energy: -193.723307 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -481.653274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.253274 (E_RNA) where: Base-Base interactions energy: -225.746 where: short stacking energy: -125.743 Base-Backbone interact. energy: -1.110 local terms energy: -204.397110 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -227.892711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.892711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.892711 (E_RNA) where: Base-Base interactions energy: -81.583 where: short stacking energy: -72.132 Base-Backbone interact. energy: -1.368 local terms energy: -144.942525 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: 12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -931.907107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.907107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.507107 (E_RNA) where: Base-Base interactions energy: -611.473 where: short stacking energy: -281.807 Base-Backbone interact. energy: -0.725 local terms energy: -269.308895 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -89.598 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -955.380123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.380123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.980123 (E_RNA) where: Base-Base interactions energy: -614.352 where: short stacking energy: -285.543 Base-Backbone interact. energy: 0.338 local terms energy: -290.965678 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -87.300 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -876.176671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.176671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.576671 (E_RNA) where: Base-Base interactions energy: -556.892 where: short stacking energy: -249.293 Base-Backbone interact. energy: 0.883 local terms energy: -271.568424 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -799.073460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.073460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.673460 (E_RNA) where: Base-Base interactions energy: -489.495 where: short stacking energy: -220.613 Base-Backbone interact. energy: -0.595 local terms energy: -258.583204 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -795.134113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.134113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.734113 (E_RNA) where: Base-Base interactions energy: -503.495 where: short stacking energy: -203.643 Base-Backbone interact. energy: -1.247 local terms energy: -239.992676 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -754.445354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.445354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.845354 (E_RNA) where: Base-Base interactions energy: -474.137 where: short stacking energy: -218.314 Base-Backbone interact. energy: 5.500 local terms energy: -237.208202 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -591.274783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.874783 (E_RNA) where: Base-Base interactions energy: -328.636 where: short stacking energy: -151.237 Base-Backbone interact. energy: -1.000 local terms energy: -211.238684 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -475.817696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.817696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.417696 (E_RNA) where: Base-Base interactions energy: -223.584 where: short stacking energy: -123.757 Base-Backbone interact. energy: -0.768 local terms energy: -201.065112 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -431.528305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.528305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.928305 (E_RNA) where: Base-Base interactions energy: -206.330 where: short stacking energy: -113.129 Base-Backbone interact. energy: 0.887 local terms energy: -177.485932 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -236.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.437212 (E_RNA) where: Base-Base interactions energy: -95.517 where: short stacking energy: -63.349 Base-Backbone interact. energy: -1.676 local terms energy: -139.244347 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: 7.284 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: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -977.002011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.002011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.602011 (E_RNA) where: Base-Base interactions energy: -618.518 where: short stacking energy: -279.648 Base-Backbone interact. energy: -0.597 local terms energy: -307.487074 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: -50.400 (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: 198 Temperature: 0.950000 Total energy: -924.236088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.236088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.836088 (E_RNA) where: Base-Base interactions energy: -591.044 where: short stacking energy: -272.391 Base-Backbone interact. energy: -0.054 local terms energy: -282.737892 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -888.054168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.054168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.454168 (E_RNA) where: Base-Base interactions energy: -586.426 where: short stacking energy: -264.744 Base-Backbone interact. energy: -0.111 local terms energy: -252.917750 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -77.409 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -853.405912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.405912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.005912 (E_RNA) where: Base-Base interactions energy: -527.503 where: short stacking energy: -235.472 Base-Backbone interact. energy: -0.199 local terms energy: -275.303706 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -776.917133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.917133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.517133 (E_RNA) where: Base-Base interactions energy: -486.034 where: short stacking energy: -205.921 Base-Backbone interact. energy: -0.440 local terms energy: -240.042809 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -748.997437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.997437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.197437 (E_RNA) where: Base-Base interactions energy: -445.921 where: short stacking energy: -216.992 Base-Backbone interact. energy: -1.068 local terms energy: -255.208700 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: -46.800 (S_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: 198 Temperature: 1.200000 Total energy: -599.346205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.346205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746205 (E_RNA) where: Base-Base interactions energy: -353.289 where: short stacking energy: -147.685 Base-Backbone interact. energy: -1.056 local terms energy: -196.401287 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -462.412905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.012905 (E_RNA) where: Base-Base interactions energy: -244.965 where: short stacking energy: -135.058 Base-Backbone interact. energy: 0.910 local terms energy: -167.957688 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -451.902037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.902037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.502037 (E_RNA) where: Base-Base interactions energy: -220.555 where: short stacking energy: -118.298 Base-Backbone interact. energy: 0.291 local terms energy: -181.237972 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -254.804694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.804694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.804694 (E_RNA) where: Base-Base interactions energy: -94.327 where: short stacking energy: -68.782 Base-Backbone interact. energy: 0.566 local terms energy: -161.043499 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: 9.370 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -991.173257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.173257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.573257 (E_RNA) where: Base-Base interactions energy: -634.407 where: short stacking energy: -285.051 Base-Backbone interact. energy: 0.012 local terms energy: -308.177978 where: bonds (distance) C4'-P energy: -62.455 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: -48.600 (S_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: 199 Temperature: 0.950000 Total energy: -917.731104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.731104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.331104 (E_RNA) where: Base-Base interactions energy: -579.293 where: short stacking energy: -266.440 Base-Backbone interact. energy: 0.948 local terms energy: -288.985844 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -81.679 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -878.567332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.567332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.167332 (E_RNA) where: Base-Base interactions energy: -570.418 where: short stacking energy: -250.200 Base-Backbone interact. energy: 0.616 local terms energy: -258.365180 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -75.531 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -842.732117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.732117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.332117 (E_RNA) where: Base-Base interactions energy: -527.175 where: short stacking energy: -226.254 Base-Backbone interact. energy: -0.753 local terms energy: -264.404584 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -767.221680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.221680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.821680 (E_RNA) where: Base-Base interactions energy: -475.085 where: short stacking energy: -205.601 Base-Backbone interact. energy: -1.239 local terms energy: -240.498143 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -735.184235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.184235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.584235 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -203.645 Base-Backbone interact. energy: -0.557 local terms energy: -244.405484 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -662.478501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.478501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.878501 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -169.081 Base-Backbone interact. energy: 0.667 local terms energy: -220.636191 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -470.154138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.154138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.754138 (E_RNA) where: Base-Base interactions energy: -243.594 where: short stacking energy: -128.507 Base-Backbone interact. energy: 0.832 local terms energy: -176.991523 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -437.039156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.039156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.039156 (E_RNA) where: Base-Base interactions energy: -216.846 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.411 local terms energy: -174.782550 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: -45.000 (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: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -260.133887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.133887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.133887 (E_RNA) where: Base-Base interactions energy: -94.415 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.801 local terms energy: -164.917173 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -6.805 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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -968.480147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.480147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.080147 (E_RNA) where: Base-Base interactions energy: -618.260 where: short stacking energy: -278.755 Base-Backbone interact. energy: 0.929 local terms energy: -300.749200 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -87.181 Dist. restrs. and SS energy: -50.400 (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: 200 Temperature: 0.950000 Total energy: -922.147548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.147548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.547548 (E_RNA) where: Base-Base interactions energy: -583.188 where: short stacking energy: -266.221 Base-Backbone interact. energy: -1.183 local terms energy: -289.176259 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -877.687052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.687052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.287052 (E_RNA) where: Base-Base interactions energy: -554.300 where: short stacking energy: -245.311 Base-Backbone interact. energy: -0.291 local terms energy: -272.696677 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -812.587602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.587602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.187602 (E_RNA) where: Base-Base interactions energy: -515.140 where: short stacking energy: -232.630 Base-Backbone interact. energy: 3.554 local terms energy: -250.601198 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -64.985 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -794.892875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.892875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.492875 (E_RNA) where: Base-Base interactions energy: -499.433 where: short stacking energy: -216.362 Base-Backbone interact. energy: -1.175 local terms energy: -243.884869 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -769.558930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.558930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.158930 (E_RNA) where: Base-Base interactions energy: -474.022 where: short stacking energy: -234.856 Base-Backbone interact. energy: -0.363 local terms energy: -244.774220 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: -50.400 (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: 200 Temperature: 1.200000 Total energy: -620.234829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.234829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834829 (E_RNA) where: Base-Base interactions energy: -355.105 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.985 local terms energy: -213.744679 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -466.803390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.803390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.403390 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -117.774 Base-Backbone interact. energy: -1.005 local terms energy: -184.758004 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -471.675782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.675782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.675782 (E_RNA) where: Base-Base interactions energy: -243.882 where: short stacking energy: -123.287 Base-Backbone interact. energy: -1.225 local terms energy: -181.568811 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: -45.000 (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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -231.560409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.560409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.560409 (E_RNA) where: Base-Base interactions energy: -88.157 where: short stacking energy: -61.106 Base-Backbone interact. energy: 3.961 local terms energy: -147.364352 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: 6.223 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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -981.936419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.936419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.536419 (E_RNA) where: Base-Base interactions energy: -634.110 where: short stacking energy: -290.052 Base-Backbone interact. energy: 0.016 local terms energy: -297.442054 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: -50.400 (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: 201 Temperature: 0.950000 Total energy: -927.310646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.310646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.910646 (E_RNA) where: Base-Base interactions energy: -577.931 where: short stacking energy: -273.873 Base-Backbone interact. energy: -0.681 local terms energy: -298.298441 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -79.551 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -886.995080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.995080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.395080 (E_RNA) where: Base-Base interactions energy: -554.454 where: short stacking energy: -248.857 Base-Backbone interact. energy: 0.690 local terms energy: -284.630193 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -79.082 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -795.998245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.998245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.398245 (E_RNA) where: Base-Base interactions energy: -499.884 where: short stacking energy: -221.242 Base-Backbone interact. energy: -0.282 local terms energy: -247.232130 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -784.415698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.415698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.015698 (E_RNA) where: Base-Base interactions energy: -493.649 where: short stacking energy: -222.014 Base-Backbone interact. energy: 1.980 local terms energy: -242.347164 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -769.842776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.842776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.442776 (E_RNA) where: Base-Base interactions energy: -475.124 where: short stacking energy: -230.106 Base-Backbone interact. energy: -0.082 local terms energy: -244.236490 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -63.904 Dist. restrs. and SS energy: -50.400 (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: 201 Temperature: 1.200000 Total energy: -620.707928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.707928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107928 (E_RNA) where: Base-Base interactions energy: -365.407 where: short stacking energy: -162.457 Base-Backbone interact. energy: -2.597 local terms energy: -204.103207 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -502.606029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.606029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.006029 (E_RNA) where: Base-Base interactions energy: -273.677 where: short stacking energy: -131.692 Base-Backbone interact. energy: -2.132 local terms energy: -178.196850 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -471.981392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.981392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.381392 (E_RNA) where: Base-Base interactions energy: -245.206 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.998 local terms energy: -177.178024 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -232.509253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.509253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.509253 (E_RNA) where: Base-Base interactions energy: -92.852 where: short stacking energy: -86.192 Base-Backbone interact. energy: -1.177 local terms energy: -138.480687 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: 0.121 tors. eta vs tors. theta energy: 4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -956.998350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.998350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.598350 (E_RNA) where: Base-Base interactions energy: -628.320 where: short stacking energy: -283.618 Base-Backbone interact. energy: -0.219 local terms energy: -278.059457 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -85.907 Dist. restrs. and SS energy: -50.400 (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: 202 Temperature: 0.950000 Total energy: -934.869062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.869062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.469062 (E_RNA) where: Base-Base interactions energy: -595.620 where: short stacking energy: -258.721 Base-Backbone interact. energy: 1.245 local terms energy: -290.094038 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -68.256 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -898.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.744592 (E_RNA) where: Base-Base interactions energy: -585.275 where: short stacking energy: -272.774 Base-Backbone interact. energy: -0.841 local terms energy: -261.628365 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -79.982 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -806.361518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.361518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.561518 (E_RNA) where: Base-Base interactions energy: -495.029 where: short stacking energy: -211.858 Base-Backbone interact. energy: -0.445 local terms energy: -264.087011 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -792.581393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.581393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.181393 (E_RNA) where: Base-Base interactions energy: -479.663 where: short stacking energy: -222.632 Base-Backbone interact. energy: -0.400 local terms energy: -262.118408 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -754.589542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.189542 (E_RNA) where: Base-Base interactions energy: -461.977 where: short stacking energy: -200.756 Base-Backbone interact. energy: -0.291 local terms energy: -241.921950 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: -50.400 (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: 202 Temperature: 1.200000 Total energy: -623.338086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.338086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.938086 (E_RNA) where: Base-Base interactions energy: -361.473 where: short stacking energy: -158.271 Base-Backbone interact. energy: 2.690 local terms energy: -214.154638 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -575.445965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045965 (E_RNA) where: Base-Base interactions energy: -341.079 where: short stacking energy: -153.071 Base-Backbone interact. energy: -1.173 local terms energy: -182.794003 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -440.223054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.223054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.623054 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -115.899 Base-Backbone interact. energy: -0.681 local terms energy: -186.884955 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -233.691265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.691265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.691265 (E_RNA) where: Base-Base interactions energy: -69.899 where: short stacking energy: -65.445 Base-Backbone interact. energy: -0.541 local terms energy: -163.251403 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: 1.305 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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -961.936668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.936668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.536668 (E_RNA) where: Base-Base interactions energy: -612.758 where: short stacking energy: -279.041 Base-Backbone interact. energy: -0.696 local terms energy: -298.082608 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -85.761 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -904.760328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.760328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.360328 (E_RNA) where: Base-Base interactions energy: -572.575 where: short stacking energy: -242.930 Base-Backbone interact. energy: -1.362 local terms energy: -280.424024 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -70.640 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -917.330290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.330290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.930290 (E_RNA) where: Base-Base interactions energy: -594.022 where: short stacking energy: -260.415 Base-Backbone interact. energy: 0.783 local terms energy: -273.691820 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -824.259621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.259621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.859621 (E_RNA) where: Base-Base interactions energy: -513.418 where: short stacking energy: -236.739 Base-Backbone interact. energy: -0.604 local terms energy: -259.838220 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -759.652782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.652782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.252782 (E_RNA) where: Base-Base interactions energy: -467.750 where: short stacking energy: -224.541 Base-Backbone interact. energy: -1.131 local terms energy: -240.371456 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -758.560479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.560479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.760479 (E_RNA) where: Base-Base interactions energy: -469.278 where: short stacking energy: -200.453 Base-Backbone interact. energy: -0.775 local terms energy: -241.707101 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: -46.800 (S_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: 203 Temperature: 1.200000 Total energy: -611.374895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774895 (E_RNA) where: Base-Base interactions energy: -348.495 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.938 local terms energy: -213.341560 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -609.289623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.289623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889623 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -158.302 Base-Backbone interact. energy: -2.897 local terms energy: -203.573352 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -451.135361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.135361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.735361 (E_RNA) where: Base-Base interactions energy: -209.250 where: short stacking energy: -118.615 Base-Backbone interact. energy: -1.857 local terms energy: -189.628684 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -232.013049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.013049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.013049 (E_RNA) where: Base-Base interactions energy: -85.598 where: short stacking energy: -70.593 Base-Backbone interact. energy: 0.543 local terms energy: -146.957808 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: 7.481 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -959.749203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.749203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.349203 (E_RNA) where: Base-Base interactions energy: -600.801 where: short stacking energy: -280.993 Base-Backbone interact. energy: -0.642 local terms energy: -307.906536 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -92.341 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -908.898080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.898080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.498080 (E_RNA) where: Base-Base interactions energy: -580.922 where: short stacking energy: -252.866 Base-Backbone interact. energy: -0.340 local terms energy: -277.235457 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -911.992107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.992107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.592107 (E_RNA) where: Base-Base interactions energy: -577.564 where: short stacking energy: -261.384 Base-Backbone interact. energy: -0.226 local terms energy: -283.802070 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -831.100632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.100632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.700632 (E_RNA) where: Base-Base interactions energy: -513.653 where: short stacking energy: -241.368 Base-Backbone interact. energy: -0.437 local terms energy: -266.610941 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -779.032634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.032634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.432634 (E_RNA) where: Base-Base interactions energy: -480.626 where: short stacking energy: -216.012 Base-Backbone interact. energy: -0.880 local terms energy: -248.927350 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -778.726021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.726021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.326021 (E_RNA) where: Base-Base interactions energy: -494.680 where: short stacking energy: -215.434 Base-Backbone interact. energy: 0.440 local terms energy: -234.085482 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: -50.400 (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: 204 Temperature: 1.200000 Total energy: -621.408561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.408561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808561 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -160.707 Base-Backbone interact. energy: 0.729 local terms energy: -196.872150 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -593.258554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658554 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -158.273 Base-Backbone interact. energy: 1.347 local terms energy: -194.532101 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -430.408820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.408820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.808820 (E_RNA) where: Base-Base interactions energy: -232.233 where: short stacking energy: -103.011 Base-Backbone interact. energy: 1.161 local terms energy: -150.736376 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -219.408922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.408922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.408922 (E_RNA) where: Base-Base interactions energy: -76.886 where: short stacking energy: -73.665 Base-Backbone interact. energy: 2.194 local terms energy: -144.716388 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: 10.178 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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -961.466735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.466735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.866735 (E_RNA) where: Base-Base interactions energy: -617.144 where: short stacking energy: -287.466 Base-Backbone interact. energy: 0.261 local terms energy: -295.983171 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: -48.600 (S_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: 205 Temperature: 0.950000 Total energy: -962.014958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.014958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.614958 (E_RNA) where: Base-Base interactions energy: -612.212 where: short stacking energy: -276.000 Base-Backbone interact. energy: -0.142 local terms energy: -299.261101 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -84.188 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -895.177612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.177612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.777612 (E_RNA) where: Base-Base interactions energy: -586.649 where: short stacking energy: -255.629 Base-Backbone interact. energy: -0.276 local terms energy: -257.852768 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -782.759568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.759568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.359568 (E_RNA) where: Base-Base interactions energy: -487.584 where: short stacking energy: -217.267 Base-Backbone interact. energy: -1.854 local terms energy: -242.921065 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -817.210182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.210182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.810182 (E_RNA) where: Base-Base interactions energy: -515.397 where: short stacking energy: -243.671 Base-Backbone interact. energy: -0.254 local terms energy: -251.158700 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -781.613219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.613219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.213219 (E_RNA) where: Base-Base interactions energy: -479.549 where: short stacking energy: -203.558 Base-Backbone interact. energy: -0.862 local terms energy: -250.802611 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: -50.400 (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: 205 Temperature: 1.200000 Total energy: -596.229956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.829956 (E_RNA) where: Base-Base interactions energy: -343.969 where: short stacking energy: -157.417 Base-Backbone interact. energy: 5.198 local terms energy: -207.058552 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -613.112471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712471 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -161.097 Base-Backbone interact. energy: -1.984 local terms energy: -198.681387 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -454.460566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.460566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.060566 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -119.527 Base-Backbone interact. energy: -2.373 local terms energy: -167.502958 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -251.482989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.482989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.482989 (E_RNA) where: Base-Base interactions energy: -104.783 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.103 local terms energy: -146.597694 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: 4.246 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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -960.795659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.795659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.395659 (E_RNA) where: Base-Base interactions energy: -619.642 where: short stacking energy: -285.615 Base-Backbone interact. energy: 0.495 local terms energy: -291.248105 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -90.012 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -938.314130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.314130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.914130 (E_RNA) where: Base-Base interactions energy: -602.112 where: short stacking energy: -274.543 Base-Backbone interact. energy: -0.261 local terms energy: -285.540942 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -81.253 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -890.238658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.238658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.838658 (E_RNA) where: Base-Base interactions energy: -574.571 where: short stacking energy: -240.288 Base-Backbone interact. energy: 0.283 local terms energy: -265.550228 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -807.553725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.553725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.153725 (E_RNA) where: Base-Base interactions energy: -505.621 where: short stacking energy: -227.215 Base-Backbone interact. energy: -0.956 local terms energy: -250.576763 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -821.971183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.971183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.571183 (E_RNA) where: Base-Base interactions energy: -524.865 where: short stacking energy: -229.216 Base-Backbone interact. energy: -0.446 local terms energy: -246.260220 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -800.008591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.008591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.208591 (E_RNA) where: Base-Base interactions energy: -498.428 where: short stacking energy: -237.047 Base-Backbone interact. energy: -0.745 local terms energy: -254.035219 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: -46.800 (S_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: 206 Temperature: 1.200000 Total energy: -616.254543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.254543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854543 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -176.762 Base-Backbone interact. energy: 1.828 local terms energy: -203.600711 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: -50.400 (S_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: 206 Temperature: 1.250000 Total energy: -594.241582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.841582 (E_RNA) where: Base-Base interactions energy: -336.917 where: short stacking energy: -147.436 Base-Backbone interact. energy: -3.527 local terms energy: -203.398064 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -468.474342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.474342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.874342 (E_RNA) where: Base-Base interactions energy: -231.252 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.912 local terms energy: -187.709993 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -238.306140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.306140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.306140 (E_RNA) where: Base-Base interactions energy: -66.236 where: short stacking energy: -64.798 Base-Backbone interact. energy: 1.569 local terms energy: -173.639733 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -4.543 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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -967.938228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.938228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.538228 (E_RNA) where: Base-Base interactions energy: -623.510 where: short stacking energy: -284.584 Base-Backbone interact. energy: -0.200 local terms energy: -293.828760 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -87.679 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -932.352427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.352427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.952427 (E_RNA) where: Base-Base interactions energy: -613.349 where: short stacking energy: -274.140 Base-Backbone interact. energy: -0.090 local terms energy: -268.513550 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -81.624 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -889.064676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.064676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.664676 (E_RNA) where: Base-Base interactions energy: -564.816 where: short stacking energy: -246.162 Base-Backbone interact. energy: -0.753 local terms energy: -273.096177 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -856.976580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.976580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.376580 (E_RNA) where: Base-Base interactions energy: -542.577 where: short stacking energy: -241.005 Base-Backbone interact. energy: 0.369 local terms energy: -266.167731 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -74.625 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -768.157016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.157016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.757016 (E_RNA) where: Base-Base interactions energy: -479.843 where: short stacking energy: -205.567 Base-Backbone interact. energy: 0.402 local terms energy: -238.315590 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -787.998340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.998340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.598340 (E_RNA) where: Base-Base interactions energy: -482.348 where: short stacking energy: -222.615 Base-Backbone interact. energy: -0.190 local terms energy: -255.060325 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -589.308921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.708921 (E_RNA) where: Base-Base interactions energy: -314.275 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.507 local terms energy: -225.927227 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -606.390664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990664 (E_RNA) where: Base-Base interactions energy: -352.139 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.872 local terms energy: -202.979684 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -452.990758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.990758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.590758 (E_RNA) where: Base-Base interactions energy: -212.593 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.779 local terms energy: -189.219187 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -264.276404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.276404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.276404 (E_RNA) where: Base-Base interactions energy: -117.539 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.154 local terms energy: -146.582755 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: 6.354 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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -981.812314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.812314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.212314 (E_RNA) where: Base-Base interactions energy: -628.547 where: short stacking energy: -276.053 Base-Backbone interact. energy: -0.056 local terms energy: -304.609059 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -66.191 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -87.095 Dist. restrs. and SS energy: -48.600 (S_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: 208 Temperature: 0.950000 Total energy: -948.425169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.425169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.825169 (E_RNA) where: Base-Base interactions energy: -618.126 where: short stacking energy: -284.804 Base-Backbone interact. energy: -0.968 local terms energy: -280.731268 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -91.631 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -872.207634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.207634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.807634 (E_RNA) where: Base-Base interactions energy: -553.183 where: short stacking energy: -241.980 Base-Backbone interact. energy: -0.920 local terms energy: -267.704015 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -906.325776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.325776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.925776 (E_RNA) where: Base-Base interactions energy: -583.700 where: short stacking energy: -258.076 Base-Backbone interact. energy: -1.988 local terms energy: -270.237768 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -68.614 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -816.781818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.781818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.981818 (E_RNA) where: Base-Base interactions energy: -513.600 where: short stacking energy: -278.965 Base-Backbone interact. energy: -1.369 local terms energy: -255.013235 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -78.468 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -764.965991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.965991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.365991 (E_RNA) where: Base-Base interactions energy: -478.966 where: short stacking energy: -194.726 Base-Backbone interact. energy: -0.743 local terms energy: -236.656292 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -595.486633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.086633 (E_RNA) where: Base-Base interactions energy: -333.769 where: short stacking energy: -135.462 Base-Backbone interact. energy: 1.620 local terms energy: -212.937374 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -586.100773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.700773 (E_RNA) where: Base-Base interactions energy: -339.454 where: short stacking energy: -153.673 Base-Backbone interact. energy: 1.506 local terms energy: -197.752560 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -428.629902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.629902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.629902 (E_RNA) where: Base-Base interactions energy: -208.705 where: short stacking energy: -98.240 Base-Backbone interact. energy: -1.034 local terms energy: -173.890649 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: -45.000 (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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -338.683230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.683230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.683230 (E_RNA) where: Base-Base interactions energy: -177.331 where: short stacking energy: -101.081 Base-Backbone interact. energy: -3.309 local terms energy: -158.042641 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -12.509 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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -985.956428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.956428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.556428 (E_RNA) where: Base-Base interactions energy: -638.068 where: short stacking energy: -268.186 Base-Backbone interact. energy: -0.972 local terms energy: -296.516409 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -85.791 Dist. restrs. and SS energy: -50.400 (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: 209 Temperature: 0.950000 Total energy: -951.484078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.484078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.084078 (E_RNA) where: Base-Base interactions energy: -611.156 where: short stacking energy: -279.504 Base-Backbone interact. energy: -0.646 local terms energy: -289.282287 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -869.025936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.025936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.625936 (E_RNA) where: Base-Base interactions energy: -545.020 where: short stacking energy: -242.474 Base-Backbone interact. energy: 0.192 local terms energy: -273.797572 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -73.141 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -858.542653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.542653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.142653 (E_RNA) where: Base-Base interactions energy: -559.700 where: short stacking energy: -235.323 Base-Backbone interact. energy: 1.042 local terms energy: -249.484381 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -814.886991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.886991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.286991 (E_RNA) where: Base-Base interactions energy: -509.154 where: short stacking energy: -239.963 Base-Backbone interact. energy: 1.496 local terms energy: -258.628217 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -71.984 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -774.871398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.871398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.471398 (E_RNA) where: Base-Base interactions energy: -493.673 where: short stacking energy: -206.000 Base-Backbone interact. energy: -0.825 local terms energy: -229.973497 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: -50.400 (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: 209 Temperature: 1.200000 Total energy: -570.890255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490255 (E_RNA) where: Base-Base interactions energy: -319.559 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.363 local terms energy: -200.567807 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -569.135558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.535558 (E_RNA) where: Base-Base interactions energy: -302.069 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.689 local terms energy: -217.776983 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -445.370476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.370476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.970476 (E_RNA) where: Base-Base interactions energy: -209.527 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.102 local terms energy: -185.341885 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -306.800830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.800830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.800830 (E_RNA) where: Base-Base interactions energy: -129.288 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.679 local terms energy: -176.833926 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: 2.169 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: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -965.117531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.117531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.317531 (E_RNA) where: Base-Base interactions energy: -624.505 where: short stacking energy: -269.888 Base-Backbone interact. energy: -0.972 local terms energy: -292.840966 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -81.791 Dist. restrs. and SS energy: -46.800 (S_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: 210 Temperature: 0.950000 Total energy: -921.220172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.220172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.820172 (E_RNA) where: Base-Base interactions energy: -574.134 where: short stacking energy: -254.743 Base-Backbone interact. energy: -0.735 local terms energy: -295.951390 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -81.437 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -880.085426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.085426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.685426 (E_RNA) where: Base-Base interactions energy: -547.950 where: short stacking energy: -246.967 Base-Backbone interact. energy: -0.072 local terms energy: -281.663195 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -854.079872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.079872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.679872 (E_RNA) where: Base-Base interactions energy: -545.547 where: short stacking energy: -247.425 Base-Backbone interact. energy: -0.301 local terms energy: -257.831082 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -799.597366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.597366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.997366 (E_RNA) where: Base-Base interactions energy: -490.275 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.658 local terms energy: -260.063991 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -704.597553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.597553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.197553 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -192.347 Base-Backbone interact. energy: -0.943 local terms energy: -235.366728 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: -50.400 (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: 210 Temperature: 1.200000 Total energy: -577.190073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790073 (E_RNA) where: Base-Base interactions energy: -337.850 where: short stacking energy: -159.604 Base-Backbone interact. energy: -1.482 local terms energy: -187.457575 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -561.398553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.998553 (E_RNA) where: Base-Base interactions energy: -303.923 where: short stacking energy: -146.858 Base-Backbone interact. energy: 0.251 local terms energy: -207.325945 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -446.576163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.576163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.176163 (E_RNA) where: Base-Base interactions energy: -218.678 where: short stacking energy: -119.173 Base-Backbone interact. energy: 0.249 local terms energy: -177.746686 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -293.105596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.105596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.105596 (E_RNA) where: Base-Base interactions energy: -137.014 where: short stacking energy: -75.428 Base-Backbone interact. energy: -1.153 local terms energy: -154.937937 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: 0.208 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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -986.334984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.334984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.934984 (E_RNA) where: Base-Base interactions energy: -629.712 where: short stacking energy: -276.831 Base-Backbone interact. energy: -1.033 local terms energy: -305.190383 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -87.569 Dist. restrs. and SS energy: -50.400 (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: 211 Temperature: 0.950000 Total energy: -935.807032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.807032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.407032 (E_RNA) where: Base-Base interactions energy: -612.412 where: short stacking energy: -265.944 Base-Backbone interact. energy: -0.425 local terms energy: -272.569504 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -77.270 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -893.771162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.771162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.371162 (E_RNA) where: Base-Base interactions energy: -570.073 where: short stacking energy: -245.096 Base-Backbone interact. energy: -0.059 local terms energy: -273.239181 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -69.491 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -884.840532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.840532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.040532 (E_RNA) where: Base-Base interactions energy: -564.838 where: short stacking energy: -255.878 Base-Backbone interact. energy: 0.296 local terms energy: -273.498409 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -796.245629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.245629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.845629 (E_RNA) where: Base-Base interactions energy: -485.322 where: short stacking energy: -226.508 Base-Backbone interact. energy: -0.537 local terms energy: -259.986027 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -749.062120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.062120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.662120 (E_RNA) where: Base-Base interactions energy: -472.818 where: short stacking energy: -210.715 Base-Backbone interact. energy: -1.040 local terms energy: -224.804903 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: -50.400 (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: 211 Temperature: 1.200000 Total energy: -588.449692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.849692 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -174.060 Base-Backbone interact. energy: 1.918 local terms energy: -190.980765 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -543.104222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.104222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.704222 (E_RNA) where: Base-Base interactions energy: -292.385 where: short stacking energy: -144.588 Base-Backbone interact. energy: -1.105 local terms energy: -199.214740 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -429.525693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.525693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.125693 (E_RNA) where: Base-Base interactions energy: -208.442 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.400 local terms energy: -170.283507 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -309.372044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.372044 (E_RNA) where: Base-Base interactions energy: -154.314 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.430 local terms energy: -154.627242 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: 2.175 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: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -993.651196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.651196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.251196 (E_RNA) where: Base-Base interactions energy: -649.156 where: short stacking energy: -275.818 Base-Backbone interact. energy: -0.224 local terms energy: -293.870879 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: -50.400 (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: 212 Temperature: 0.950000 Total energy: -928.807569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.807569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.407569 (E_RNA) where: Base-Base interactions energy: -581.111 where: short stacking energy: -268.115 Base-Backbone interact. energy: -0.274 local terms energy: -297.023271 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -84.561 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -889.224963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.224963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.824963 (E_RNA) where: Base-Base interactions energy: -568.657 where: short stacking energy: -250.973 Base-Backbone interact. energy: -0.120 local terms energy: -270.047358 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -73.130 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -873.468574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.468574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.068574 (E_RNA) where: Base-Base interactions energy: -534.079 where: short stacking energy: -240.757 Base-Backbone interact. energy: -0.333 local terms energy: -288.656844 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -801.564067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.564067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.164067 (E_RNA) where: Base-Base interactions energy: -487.260 where: short stacking energy: -239.502 Base-Backbone interact. energy: 0.726 local terms energy: -264.629794 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -75.713 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -751.981806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.981806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.581806 (E_RNA) where: Base-Base interactions energy: -465.326 where: short stacking energy: -200.832 Base-Backbone interact. energy: -2.784 local terms energy: -233.471863 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: -50.400 (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: 212 Temperature: 1.200000 Total energy: -582.466127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.066127 (E_RNA) where: Base-Base interactions energy: -322.742 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.964 local terms energy: -208.359440 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -557.616098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.616098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.216098 (E_RNA) where: Base-Base interactions energy: -314.319 where: short stacking energy: -126.954 Base-Backbone interact. energy: 0.173 local terms energy: -193.070143 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -501.222828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.622828 (E_RNA) where: Base-Base interactions energy: -277.081 where: short stacking energy: -121.073 Base-Backbone interact. energy: 0.492 local terms energy: -176.034212 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -342.871288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871288 (E_RNA) where: Base-Base interactions energy: -188.446 where: short stacking energy: -103.221 Base-Backbone interact. energy: -1.165 local terms energy: -153.260574 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -3.062 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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -983.257786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.257786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.857786 (E_RNA) where: Base-Base interactions energy: -628.442 where: short stacking energy: -279.387 Base-Backbone interact. energy: -0.138 local terms energy: -304.277972 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -82.625 Dist. restrs. and SS energy: -50.400 (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: 213 Temperature: 0.950000 Total energy: -939.327773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.327773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.927773 (E_RNA) where: Base-Base interactions energy: -596.016 where: short stacking energy: -259.719 Base-Backbone interact. energy: -2.054 local terms energy: -290.858098 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -75.039 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -901.041232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.041232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.241232 (E_RNA) where: Base-Base interactions energy: -571.922 where: short stacking energy: -248.755 Base-Backbone interact. energy: -0.600 local terms energy: -281.718792 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: -46.800 (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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -871.550517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.550517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.150517 (E_RNA) where: Base-Base interactions energy: -549.726 where: short stacking energy: -233.732 Base-Backbone interact. energy: 1.611 local terms energy: -273.035547 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -76.479 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -831.655456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.655456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.255456 (E_RNA) where: Base-Base interactions energy: -491.787 where: short stacking energy: -244.856 Base-Backbone interact. energy: -1.183 local terms energy: -288.284912 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -762.284418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.284418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.884418 (E_RNA) where: Base-Base interactions energy: -489.706 where: short stacking energy: -203.169 Base-Backbone interact. energy: -1.983 local terms energy: -220.194664 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: -50.400 (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: 213 Temperature: 1.200000 Total energy: -612.533963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.533963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933963 (E_RNA) where: Base-Base interactions energy: -358.922 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.785 local terms energy: -204.227171 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -537.588835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.588835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.188835 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -127.430 Base-Backbone interact. energy: -1.357 local terms energy: -190.115790 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -453.322240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.322240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.722240 (E_RNA) where: Base-Base interactions energy: -236.641 where: short stacking energy: -101.651 Base-Backbone interact. energy: -1.318 local terms energy: -166.763149 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -334.081569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.081569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.081569 (E_RNA) where: Base-Base interactions energy: -147.872 where: short stacking energy: -91.415 Base-Backbone interact. energy: -0.950 local terms energy: -185.259534 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -10.535 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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -982.181452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.181452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.781452 (E_RNA) where: Base-Base interactions energy: -627.525 where: short stacking energy: -288.327 Base-Backbone interact. energy: -0.434 local terms energy: -303.822231 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -82.782 Dist. restrs. and SS energy: -50.400 (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: 214 Temperature: 0.950000 Total energy: -949.249434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.249434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.849434 (E_RNA) where: Base-Base interactions energy: -599.598 where: short stacking energy: -271.683 Base-Backbone interact. energy: -0.799 local terms energy: -298.452714 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -88.907 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -899.999283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.999283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.399283 (E_RNA) where: Base-Base interactions energy: -593.997 where: short stacking energy: -263.426 Base-Backbone interact. energy: 0.612 local terms energy: -258.014420 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -877.164561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.164561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.764561 (E_RNA) where: Base-Base interactions energy: -551.987 where: short stacking energy: -229.978 Base-Backbone interact. energy: 0.238 local terms energy: -275.015629 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -790.951629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.951629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.351629 (E_RNA) where: Base-Base interactions energy: -482.076 where: short stacking energy: -221.425 Base-Backbone interact. energy: -1.186 local terms energy: -259.089666 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -755.667981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.667981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.867981 (E_RNA) where: Base-Base interactions energy: -483.431 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.945 local terms energy: -224.492181 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: -46.800 (S_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: 214 Temperature: 1.200000 Total energy: -558.919297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.319297 (E_RNA) where: Base-Base interactions energy: -307.875 where: short stacking energy: -148.612 Base-Backbone interact. energy: 0.256 local terms energy: -202.699644 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -571.794597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.994597 (E_RNA) where: Base-Base interactions energy: -327.184 where: short stacking energy: -140.290 Base-Backbone interact. energy: -2.443 local terms energy: -195.367152 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -440.158245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.158245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.558245 (E_RNA) where: Base-Base interactions energy: -218.023 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.905 local terms energy: -172.629802 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -322.592951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.592951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.592951 (E_RNA) where: Base-Base interactions energy: -168.207 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.281 local terms energy: -154.104615 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -13.873 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -981.573894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.573894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.173894 (E_RNA) where: Base-Base interactions energy: -637.394 where: short stacking energy: -286.538 Base-Backbone interact. energy: -0.172 local terms energy: -293.607495 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -84.674 Dist. restrs. and SS energy: -50.400 (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: 215 Temperature: 0.950000 Total energy: -938.666014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.666014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.066014 (E_RNA) where: Base-Base interactions energy: -601.436 where: short stacking energy: -272.147 Base-Backbone interact. energy: -1.421 local terms energy: -287.209312 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -81.862 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -902.018329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.018329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.618329 (E_RNA) where: Base-Base interactions energy: -572.726 where: short stacking energy: -237.290 Base-Backbone interact. energy: 1.566 local terms energy: -280.458730 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -846.317380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.317380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.717380 (E_RNA) where: Base-Base interactions energy: -545.854 where: short stacking energy: -240.524 Base-Backbone interact. energy: -0.840 local terms energy: -251.023433 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -785.507915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.507915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.707915 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -220.271 Base-Backbone interact. energy: -1.018 local terms energy: -261.511392 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -65.483 Dist. restrs. and SS energy: -46.800 (S_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: 215 Temperature: 1.150000 Total energy: -757.755268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.755268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.155268 (E_RNA) where: Base-Base interactions energy: -458.996 where: short stacking energy: -212.372 Base-Backbone interact. energy: 0.062 local terms energy: -250.220657 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -64.628 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -553.985674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.985674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385674 (E_RNA) where: Base-Base interactions energy: -298.375 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.324 local terms energy: -206.686288 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -523.556118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.556118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.756118 (E_RNA) where: Base-Base interactions energy: -280.948 where: short stacking energy: -130.063 Base-Backbone interact. energy: -2.503 local terms energy: -193.305107 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -442.137415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.137415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.737415 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -101.342 Base-Backbone interact. energy: 0.517 local terms energy: -168.542431 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -319.430333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.430333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.430333 (E_RNA) where: Base-Base interactions energy: -166.687 where: short stacking energy: -89.928 Base-Backbone interact. energy: 0.573 local terms energy: -153.316261 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -17.457 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -980.577378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.577378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.177378 (E_RNA) where: Base-Base interactions energy: -629.162 where: short stacking energy: -291.581 Base-Backbone interact. energy: -0.011 local terms energy: -301.004579 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: -50.400 (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: 216 Temperature: 0.950000 Total energy: -954.977950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.977950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.577950 (E_RNA) where: Base-Base interactions energy: -598.527 where: short stacking energy: -273.383 Base-Backbone interact. energy: -1.476 local terms energy: -304.575716 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -85.053 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -922.546682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.546682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.146682 (E_RNA) where: Base-Base interactions energy: -595.634 where: short stacking energy: -256.430 Base-Backbone interact. energy: -1.180 local terms energy: -275.332557 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -833.022895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.022895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.622895 (E_RNA) where: Base-Base interactions energy: -522.545 where: short stacking energy: -229.678 Base-Backbone interact. energy: -0.491 local terms energy: -259.586681 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -70.967 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -784.465509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.465509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.065509 (E_RNA) where: Base-Base interactions energy: -472.451 where: short stacking energy: -219.493 Base-Backbone interact. energy: -1.150 local terms energy: -260.465104 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -725.355147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.355147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.955147 (E_RNA) where: Base-Base interactions energy: -459.450 where: short stacking energy: -199.215 Base-Backbone interact. energy: 1.069 local terms energy: -216.574068 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -549.638640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.038640 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -154.836 Base-Backbone interact. energy: 0.515 local terms energy: -184.852961 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -526.792426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.792426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.392426 (E_RNA) where: Base-Base interactions energy: -278.686 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.837 local terms energy: -196.868817 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -424.269556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.269556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.869556 (E_RNA) where: Base-Base interactions energy: -190.651 where: short stacking energy: -96.493 Base-Backbone interact. energy: -1.254 local terms energy: -181.964575 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -322.620556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.620556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.620556 (E_RNA) where: Base-Base interactions energy: -162.510 where: short stacking energy: -85.769 Base-Backbone interact. energy: 2.903 local terms energy: -163.013294 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: 0.360 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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -975.015870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.015870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.615870 (E_RNA) where: Base-Base interactions energy: -628.525 where: short stacking energy: -296.519 Base-Backbone interact. energy: -0.320 local terms energy: -295.770887 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -86.014 Dist. restrs. and SS energy: -50.400 (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: 217 Temperature: 0.950000 Total energy: -932.120832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.120832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.520832 (E_RNA) where: Base-Base interactions energy: -595.653 where: short stacking energy: -271.475 Base-Backbone interact. energy: 0.717 local terms energy: -288.584710 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -84.433 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -909.160376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.160376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.760376 (E_RNA) where: Base-Base interactions energy: -593.233 where: short stacking energy: -255.056 Base-Backbone interact. energy: -0.465 local terms energy: -265.061579 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -863.057417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.057417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.657417 (E_RNA) where: Base-Base interactions energy: -556.369 where: short stacking energy: -244.402 Base-Backbone interact. energy: -1.152 local terms energy: -255.137081 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -793.462891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.462891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.862891 (E_RNA) where: Base-Base interactions energy: -487.918 where: short stacking energy: -242.263 Base-Backbone interact. energy: -0.527 local terms energy: -256.417840 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -710.068562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.068562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.668562 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -196.466 Base-Backbone interact. energy: 2.548 local terms energy: -250.947247 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -605.381516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.381516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.981516 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.421 local terms energy: -194.774569 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: -50.400 (S_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: 217 Temperature: 1.250000 Total energy: -527.449291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.449291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.849291 (E_RNA) where: Base-Base interactions energy: -294.141 where: short stacking energy: -162.819 Base-Backbone interact. energy: 0.392 local terms energy: -185.100624 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -443.656913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.656913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.256913 (E_RNA) where: Base-Base interactions energy: -216.278 where: short stacking energy: -119.413 Base-Backbone interact. energy: -0.625 local terms energy: -176.353346 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -310.954423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.954423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.954423 (E_RNA) where: Base-Base interactions energy: -149.758 where: short stacking energy: -92.466 Base-Backbone interact. energy: -1.752 local terms energy: -159.444565 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -0.720 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -978.113989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.113989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.713989 (E_RNA) where: Base-Base interactions energy: -640.521 where: short stacking energy: -284.035 Base-Backbone interact. energy: -0.505 local terms energy: -286.687771 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: -50.400 (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: 218 Temperature: 0.950000 Total energy: -930.238603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.838603 (E_RNA) where: Base-Base interactions energy: -592.179 where: short stacking energy: -266.589 Base-Backbone interact. energy: -0.618 local terms energy: -287.041794 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -932.770428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.770428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.370428 (E_RNA) where: Base-Base interactions energy: -604.447 where: short stacking energy: -260.388 Base-Backbone interact. energy: 0.517 local terms energy: -278.440664 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -82.325 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -826.047622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.047622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.447622 (E_RNA) where: Base-Base interactions energy: -512.268 where: short stacking energy: -228.888 Base-Backbone interact. energy: 1.422 local terms energy: -266.601165 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -802.472011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.472011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.072011 (E_RNA) where: Base-Base interactions energy: -486.782 where: short stacking energy: -241.554 Base-Backbone interact. energy: -0.469 local terms energy: -264.821680 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -71.602 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -731.435316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.435316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.035316 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -192.023 Base-Backbone interact. energy: -0.055 local terms energy: -248.043363 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -590.087694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287694 (E_RNA) where: Base-Base interactions energy: -329.402 where: short stacking energy: -151.357 Base-Backbone interact. energy: -1.388 local terms energy: -212.497723 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -508.063106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.063106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.463106 (E_RNA) where: Base-Base interactions energy: -282.918 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.180 local terms energy: -176.365471 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -438.628844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.628844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.228844 (E_RNA) where: Base-Base interactions energy: -219.106 where: short stacking energy: -118.780 Base-Backbone interact. energy: -2.300 local terms energy: -166.823073 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -324.294788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.294788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094788 (E_RNA) where: Base-Base interactions energy: -164.990 where: short stacking energy: -89.426 Base-Backbone interact. energy: 1.877 local terms energy: -153.981520 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: -7.200 (S_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: 219 Temperature: 0.900000 Total energy: -979.754644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.754644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.354644 (E_RNA) where: Base-Base interactions energy: -639.149 where: short stacking energy: -274.316 Base-Backbone interact. energy: 0.577 local terms energy: -290.782626 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -81.470 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -950.845079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.845079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.445079 (E_RNA) where: Base-Base interactions energy: -607.962 where: short stacking energy: -277.239 Base-Backbone interact. energy: -0.775 local terms energy: -291.708083 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -905.111147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.111147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.711147 (E_RNA) where: Base-Base interactions energy: -571.509 where: short stacking energy: -261.704 Base-Backbone interact. energy: -0.245 local terms energy: -282.956739 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -844.196729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.196729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.796729 (E_RNA) where: Base-Base interactions energy: -546.593 where: short stacking energy: -236.090 Base-Backbone interact. energy: -0.277 local terms energy: -246.926537 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -789.668403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.668403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.268403 (E_RNA) where: Base-Base interactions energy: -484.117 where: short stacking energy: -238.937 Base-Backbone interact. energy: 0.407 local terms energy: -255.559098 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -624.153902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.153902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.553902 (E_RNA) where: Base-Base interactions energy: -345.382 where: short stacking energy: -172.631 Base-Backbone interact. energy: 0.599 local terms energy: -230.771063 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -671.138063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.138063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.538063 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -196.315 Base-Backbone interact. energy: -2.122 local terms energy: -219.070381 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -515.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.413021 (E_RNA) where: Base-Base interactions energy: -260.038 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.643 local terms energy: -204.732430 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -446.237795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.237795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.837795 (E_RNA) where: Base-Base interactions energy: -210.490 where: short stacking energy: -109.672 Base-Backbone interact. energy: -1.449 local terms energy: -183.898194 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -329.043574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.043574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.043574 (E_RNA) where: Base-Base interactions energy: -148.145 where: short stacking energy: -82.873 Base-Backbone interact. energy: -0.562 local terms energy: -180.336665 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -961.416706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.416706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.016706 (E_RNA) where: Base-Base interactions energy: -628.097 where: short stacking energy: -283.654 Base-Backbone interact. energy: -0.653 local terms energy: -282.266650 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -953.324042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.324042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.724042 (E_RNA) where: Base-Base interactions energy: -632.305 where: short stacking energy: -277.118 Base-Backbone interact. energy: -0.717 local terms energy: -271.701477 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -87.343 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -913.075393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.075393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.675393 (E_RNA) where: Base-Base interactions energy: -584.921 where: short stacking energy: -262.711 Base-Backbone interact. energy: -0.867 local terms energy: -276.887559 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -77.968 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -858.732205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.732205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.332205 (E_RNA) where: Base-Base interactions energy: -534.713 where: short stacking energy: -237.848 Base-Backbone interact. energy: -1.212 local terms energy: -272.407602 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -806.731550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.731550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.331550 (E_RNA) where: Base-Base interactions energy: -497.541 where: short stacking energy: -230.709 Base-Backbone interact. energy: 2.106 local terms energy: -260.897054 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -66.646 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -654.104727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.104727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504727 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -177.984 Base-Backbone interact. energy: -0.218 local terms energy: -209.192953 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -521.632873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.632873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.232873 (E_RNA) where: Base-Base interactions energy: -256.474 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.472 local terms energy: -214.286948 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -675.045157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.045157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.645157 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.827 local terms energy: -207.876940 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -433.632370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.632370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.232370 (E_RNA) where: Base-Base interactions energy: -217.872 where: short stacking energy: -123.150 Base-Backbone interact. energy: 0.080 local terms energy: -165.440370 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -348.423733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423733 (E_RNA) where: Base-Base interactions energy: -179.447 where: short stacking energy: -85.538 Base-Backbone interact. energy: 1.736 local terms energy: -170.712503 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -980.902844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.902844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.502844 (E_RNA) where: Base-Base interactions energy: -629.184 where: short stacking energy: -287.964 Base-Backbone interact. energy: -0.643 local terms energy: -300.676114 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -87.716 Dist. restrs. and SS energy: -50.400 (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: 221 Temperature: 0.950000 Total energy: -945.844602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.844602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.444602 (E_RNA) where: Base-Base interactions energy: -602.707 where: short stacking energy: -270.851 Base-Backbone interact. energy: 0.092 local terms energy: -292.829294 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -87.176 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -947.704459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.704459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.104459 (E_RNA) where: Base-Base interactions energy: -601.084 where: short stacking energy: -276.286 Base-Backbone interact. energy: -0.110 local terms energy: -297.911322 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -81.619 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -838.635314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.635314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.235314 (E_RNA) where: Base-Base interactions energy: -527.862 where: short stacking energy: -221.528 Base-Backbone interact. energy: -1.025 local terms energy: -259.348992 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -62.922 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -826.455180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.455180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.055180 (E_RNA) where: Base-Base interactions energy: -505.202 where: short stacking energy: -239.682 Base-Backbone interact. energy: -0.441 local terms energy: -270.412203 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -668.322579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.322579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.922579 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -187.961 Base-Backbone interact. energy: -1.421 local terms energy: -222.747981 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: -50.400 (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: 221 Temperature: 1.200000 Total energy: -511.596884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.596884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.196884 (E_RNA) where: Base-Base interactions energy: -268.565 where: short stacking energy: -132.004 Base-Backbone interact. energy: 3.225 local terms energy: -195.857087 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -663.296670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.296670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896670 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -192.592 Base-Backbone interact. energy: -0.237 local terms energy: -204.023699 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -438.667471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.667471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.067471 (E_RNA) where: Base-Base interactions energy: -217.199 where: short stacking energy: -125.552 Base-Backbone interact. energy: -1.124 local terms energy: -171.743792 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -341.596448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.596448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.596448 (E_RNA) where: Base-Base interactions energy: -174.322 where: short stacking energy: -84.195 Base-Backbone interact. energy: 1.842 local terms energy: -169.116438 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -0.847 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -971.567630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.567630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.167630 (E_RNA) where: Base-Base interactions energy: -631.138 where: short stacking energy: -282.880 Base-Backbone interact. energy: 0.723 local terms energy: -290.752902 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -85.583 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -927.008875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.008875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.608875 (E_RNA) where: Base-Base interactions energy: -596.022 where: short stacking energy: -272.541 Base-Backbone interact. energy: 2.153 local terms energy: -282.739985 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -924.595910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.595910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.195910 (E_RNA) where: Base-Base interactions energy: -588.479 where: short stacking energy: -262.693 Base-Backbone interact. energy: -0.699 local terms energy: -285.018085 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -73.764 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -839.137803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.137803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.737803 (E_RNA) where: Base-Base interactions energy: -527.850 where: short stacking energy: -234.104 Base-Backbone interact. energy: -1.569 local terms energy: -259.319214 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -61.114 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -805.163306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.163306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.763306 (E_RNA) where: Base-Base interactions energy: -492.153 where: short stacking energy: -235.156 Base-Backbone interact. energy: 0.497 local terms energy: -263.107371 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -616.821144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.821144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021144 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -182.579 Base-Backbone interact. energy: -0.669 local terms energy: -214.828920 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -660.027757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.027757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627757 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -169.956 Base-Backbone interact. energy: 2.767 local terms energy: -204.489320 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: -50.400 (S_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: 222 Temperature: 1.250000 Total energy: -456.168588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.168588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.768588 (E_RNA) where: Base-Base interactions energy: -224.487 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.913 local terms energy: -180.368947 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -439.868613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.868613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.068613 (E_RNA) where: Base-Base interactions energy: -210.747 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.096 local terms energy: -182.225179 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -291.707968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.707968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.707968 (E_RNA) where: Base-Base interactions energy: -144.004 where: short stacking energy: -86.799 Base-Backbone interact. energy: 6.353 local terms energy: -154.056992 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: 0.497 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: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -969.322534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.322534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.922534 (E_RNA) where: Base-Base interactions energy: -617.551 where: short stacking energy: -278.805 Base-Backbone interact. energy: -2.148 local terms energy: -299.222868 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -85.155 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -925.408238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.408238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.008238 (E_RNA) where: Base-Base interactions energy: -584.176 where: short stacking energy: -261.651 Base-Backbone interact. energy: -0.510 local terms energy: -290.322329 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -913.792989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.792989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.392989 (E_RNA) where: Base-Base interactions energy: -584.005 where: short stacking energy: -248.490 Base-Backbone interact. energy: -0.709 local terms energy: -278.679876 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -82.062 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -848.033808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.033808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.633808 (E_RNA) where: Base-Base interactions energy: -536.783 where: short stacking energy: -234.561 Base-Backbone interact. energy: -0.897 local terms energy: -259.953841 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -786.925494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.925494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.525494 (E_RNA) where: Base-Base interactions energy: -484.187 where: short stacking energy: -225.826 Base-Backbone interact. energy: -0.217 local terms energy: -252.121392 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -707.240819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.240819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.640819 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -194.641 Base-Backbone interact. energy: -1.027 local terms energy: -234.706526 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -626.880937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.880937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480937 (E_RNA) where: Base-Base interactions energy: -334.969 where: short stacking energy: -160.358 Base-Backbone interact. energy: -1.060 local terms energy: -240.452005 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -467.861033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.861033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.461033 (E_RNA) where: Base-Base interactions energy: -216.835 where: short stacking energy: -125.000 Base-Backbone interact. energy: 1.545 local terms energy: -202.171589 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -436.084515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.084515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.684515 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -103.583 Base-Backbone interact. energy: 2.047 local terms energy: -165.479372 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -224.786797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.786797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.786797 (E_RNA) where: Base-Base interactions energy: -69.973 where: short stacking energy: -67.221 Base-Backbone interact. energy: 4.329 local terms energy: -159.142379 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: 4.259 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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -969.656783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.656783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.256783 (E_RNA) where: Base-Base interactions energy: -624.432 where: short stacking energy: -272.258 Base-Backbone interact. energy: -0.353 local terms energy: -294.471115 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -88.279 Dist. restrs. and SS energy: -50.400 (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: 224 Temperature: 0.950000 Total energy: -949.890627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.890627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.490627 (E_RNA) where: Base-Base interactions energy: -619.252 where: short stacking energy: -283.588 Base-Backbone interact. energy: -0.096 local terms energy: -280.143058 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -84.853 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -909.997000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.997000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.397000 (E_RNA) where: Base-Base interactions energy: -585.583 where: short stacking energy: -257.367 Base-Backbone interact. energy: 1.921 local terms energy: -277.735058 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -80.903 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -823.326611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.326611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.926611 (E_RNA) where: Base-Base interactions energy: -524.751 where: short stacking energy: -247.252 Base-Backbone interact. energy: -0.983 local terms energy: -247.192072 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -767.976294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.976294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.576294 (E_RNA) where: Base-Base interactions energy: -467.170 where: short stacking energy: -212.517 Base-Backbone interact. energy: 0.116 local terms energy: -250.522063 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -772.744083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.744083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.344083 (E_RNA) where: Base-Base interactions energy: -467.518 where: short stacking energy: -220.562 Base-Backbone interact. energy: -1.340 local terms energy: -253.486722 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -602.798092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.198092 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -182.128 Base-Backbone interact. energy: 0.138 local terms energy: -210.000215 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -477.307972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.307972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.907972 (E_RNA) where: Base-Base interactions energy: -233.468 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.371 local terms energy: -193.069115 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -429.304612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.304612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.704612 (E_RNA) where: Base-Base interactions energy: -197.706 where: short stacking energy: -111.519 Base-Backbone interact. energy: 2.234 local terms energy: -185.232701 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -326.216507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.216507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.216507 (E_RNA) where: Base-Base interactions energy: -167.493 where: short stacking energy: -77.979 Base-Backbone interact. energy: 7.211 local terms energy: -165.934429 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -963.035381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.035381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.635381 (E_RNA) where: Base-Base interactions energy: -606.154 where: short stacking energy: -274.634 Base-Backbone interact. energy: -1.137 local terms energy: -305.344813 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -65.719 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: -50.400 (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: 225 Temperature: 0.950000 Total energy: -936.497653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.497653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.097653 (E_RNA) where: Base-Base interactions energy: -602.105 where: short stacking energy: -263.611 Base-Backbone interact. energy: -1.713 local terms energy: -282.278931 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -908.159730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.159730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.559730 (E_RNA) where: Base-Base interactions energy: -575.091 where: short stacking energy: -282.210 Base-Backbone interact. energy: -0.280 local terms energy: -284.188853 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -80.937 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -854.826517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.826517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.026517 (E_RNA) where: Base-Base interactions energy: -542.849 where: short stacking energy: -228.919 Base-Backbone interact. energy: -1.078 local terms energy: -264.099594 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: -46.800 (S_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: 225 Temperature: 1.100000 Total energy: -778.547463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.547463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.947463 (E_RNA) where: Base-Base interactions energy: -471.876 where: short stacking energy: -220.574 Base-Backbone interact. energy: -0.699 local terms energy: -257.372648 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -61.585 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -716.041583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.041583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.641583 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -189.536 Base-Backbone interact. energy: -0.714 local terms energy: -236.878114 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -622.633215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.633215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033215 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -181.619 Base-Backbone interact. energy: -0.185 local terms energy: -212.681905 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -445.050527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.050527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.650527 (E_RNA) where: Base-Base interactions energy: -205.363 where: short stacking energy: -108.731 Base-Backbone interact. energy: -1.050 local terms energy: -188.237666 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -479.649513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.649513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.249513 (E_RNA) where: Base-Base interactions energy: -246.448 where: short stacking energy: -122.218 Base-Backbone interact. energy: 2.949 local terms energy: -185.750341 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -280.911013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.911013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.911013 (E_RNA) where: Base-Base interactions energy: -136.931 where: short stacking energy: -81.892 Base-Backbone interact. energy: -0.254 local terms energy: -143.726575 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -3.644 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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -972.199827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.199827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.799827 (E_RNA) where: Base-Base interactions energy: -617.048 where: short stacking energy: -282.381 Base-Backbone interact. energy: 0.377 local terms energy: -305.128291 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -90.611 Dist. restrs. and SS energy: -50.400 (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: 226 Temperature: 0.950000 Total energy: -955.103274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.103274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.503274 (E_RNA) where: Base-Base interactions energy: -609.382 where: short stacking energy: -283.708 Base-Backbone interact. energy: -0.163 local terms energy: -296.958569 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -86.643 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -880.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.136641 (E_RNA) where: Base-Base interactions energy: -567.073 where: short stacking energy: -251.664 Base-Backbone interact. energy: -0.405 local terms energy: -264.658925 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -65.418 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -880.084355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.084355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.684355 (E_RNA) where: Base-Base interactions energy: -537.081 where: short stacking energy: -254.434 Base-Backbone interact. energy: -0.986 local terms energy: -291.617182 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -803.414988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.414988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.014988 (E_RNA) where: Base-Base interactions energy: -502.096 where: short stacking energy: -223.797 Base-Backbone interact. energy: -0.760 local terms energy: -250.159231 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -687.414291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.414291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.014291 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -179.854 Base-Backbone interact. energy: 1.022 local terms energy: -234.214928 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -592.444537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.644537 (E_RNA) where: Base-Base interactions energy: -343.252 where: short stacking energy: -148.082 Base-Backbone interact. energy: 6.069 local terms energy: -208.461958 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -481.929663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.929663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.529663 (E_RNA) where: Base-Base interactions energy: -240.616 where: short stacking energy: -112.696 Base-Backbone interact. energy: 2.358 local terms energy: -193.270887 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -467.337793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.337793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.737793 (E_RNA) where: Base-Base interactions energy: -224.905 where: short stacking energy: -117.630 Base-Backbone interact. energy: 0.042 local terms energy: -193.875020 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -280.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.657049 (E_RNA) where: Base-Base interactions energy: -125.145 where: short stacking energy: -79.678 Base-Backbone interact. energy: 1.090 local terms energy: -141.602725 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: 2.873 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -979.387082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.387082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.987082 (E_RNA) where: Base-Base interactions energy: -631.031 where: short stacking energy: -277.983 Base-Backbone interact. energy: 0.001 local terms energy: -297.957114 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -88.394 Dist. restrs. and SS energy: -50.400 (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: 227 Temperature: 0.950000 Total energy: -951.762376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.762376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.362376 (E_RNA) where: Base-Base interactions energy: -604.785 where: short stacking energy: -281.880 Base-Backbone interact. energy: -0.367 local terms energy: -296.211073 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -93.098 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -886.784228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.784228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.184228 (E_RNA) where: Base-Base interactions energy: -559.361 where: short stacking energy: -242.375 Base-Backbone interact. energy: -0.496 local terms energy: -278.327574 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -877.603168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.603168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.203168 (E_RNA) where: Base-Base interactions energy: -555.337 where: short stacking energy: -258.455 Base-Backbone interact. energy: 1.499 local terms energy: -273.364944 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -810.151681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.151681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.751681 (E_RNA) where: Base-Base interactions energy: -511.007 where: short stacking energy: -227.235 Base-Backbone interact. energy: 6.274 local terms energy: -255.018437 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -723.032233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.032233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.632233 (E_RNA) where: Base-Base interactions energy: -454.969 where: short stacking energy: -196.822 Base-Backbone interact. energy: -0.192 local terms energy: -217.471031 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -600.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322135 (E_RNA) where: Base-Base interactions energy: -345.925 where: short stacking energy: -158.258 Base-Backbone interact. energy: 1.655 local terms energy: -208.052399 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -435.944331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.944331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.544331 (E_RNA) where: Base-Base interactions energy: -186.096 where: short stacking energy: -99.843 Base-Backbone interact. energy: 0.475 local terms energy: -199.923569 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -484.237019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.237019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.637019 (E_RNA) where: Base-Base interactions energy: -274.038 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.170 local terms energy: -161.429415 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -336.562011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.562011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.962011 (E_RNA) where: Base-Base interactions energy: -161.685 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.813 local terms energy: -152.463928 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -978.678750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.678750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.278750 (E_RNA) where: Base-Base interactions energy: -630.274 where: short stacking energy: -288.629 Base-Backbone interact. energy: -0.104 local terms energy: -297.900235 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -958.594704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.594704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.994704 (E_RNA) where: Base-Base interactions energy: -615.546 where: short stacking energy: -287.569 Base-Backbone interact. energy: -1.619 local terms energy: -292.828924 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -85.829 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -895.389440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.389440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.989440 (E_RNA) where: Base-Base interactions energy: -565.095 where: short stacking energy: -260.228 Base-Backbone interact. energy: -0.130 local terms energy: -279.763814 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -80.476 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -838.595154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.595154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.195154 (E_RNA) where: Base-Base interactions energy: -540.161 where: short stacking energy: -219.097 Base-Backbone interact. energy: -0.961 local terms energy: -247.073472 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -808.851649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.851649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.251649 (E_RNA) where: Base-Base interactions energy: -511.971 where: short stacking energy: -250.828 Base-Backbone interact. energy: -1.666 local terms energy: -246.615095 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -695.326820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.326820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.926820 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -182.227 Base-Backbone interact. energy: -1.063 local terms energy: -221.046845 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -618.006001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.006001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406001 (E_RNA) where: Base-Base interactions energy: -344.243 where: short stacking energy: -163.287 Base-Backbone interact. energy: -2.479 local terms energy: -222.683853 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -454.782867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.382867 (E_RNA) where: Base-Base interactions energy: -216.539 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.245 local terms energy: -187.599641 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -487.600883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.600883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.000883 (E_RNA) where: Base-Base interactions energy: -251.094 where: short stacking energy: -124.518 Base-Backbone interact. energy: 1.825 local terms energy: -189.731482 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -319.049957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.049957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.449957 (E_RNA) where: Base-Base interactions energy: -131.507 where: short stacking energy: -92.745 Base-Backbone interact. energy: 1.699 local terms energy: -167.641351 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -974.444337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.444337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.044337 (E_RNA) where: Base-Base interactions energy: -628.139 where: short stacking energy: -286.496 Base-Backbone interact. energy: -0.420 local terms energy: -295.485050 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -66.295 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -84.785 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -946.486510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.486510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.086510 (E_RNA) where: Base-Base interactions energy: -606.893 where: short stacking energy: -280.290 Base-Backbone interact. energy: -1.575 local terms energy: -287.618086 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -86.571 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -905.792143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.792143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.392143 (E_RNA) where: Base-Base interactions energy: -582.558 where: short stacking energy: -263.706 Base-Backbone interact. energy: -0.471 local terms energy: -272.362495 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -77.136 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -861.126412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.126412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.726412 (E_RNA) where: Base-Base interactions energy: -571.154 where: short stacking energy: -240.335 Base-Backbone interact. energy: -0.368 local terms energy: -239.203718 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -61.540 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -837.486173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.486173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.086173 (E_RNA) where: Base-Base interactions energy: -534.605 where: short stacking energy: -239.222 Base-Backbone interact. energy: -1.062 local terms energy: -251.420104 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -684.789899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.789899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.189899 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -192.496 Base-Backbone interact. energy: 0.772 local terms energy: -223.965811 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -586.759768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.159768 (E_RNA) where: Base-Base interactions energy: -328.907 where: short stacking energy: -143.011 Base-Backbone interact. energy: -1.203 local terms energy: -208.050206 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -527.971031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.971031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.571031 (E_RNA) where: Base-Base interactions energy: -259.663 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.509 local terms energy: -217.399258 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -436.965225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.965225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.565225 (E_RNA) where: Base-Base interactions energy: -210.608 where: short stacking energy: -110.387 Base-Backbone interact. energy: -0.915 local terms energy: -175.041440 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -353.071994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.071994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.271994 (E_RNA) where: Base-Base interactions energy: -153.145 where: short stacking energy: -90.909 Base-Backbone interact. energy: 0.266 local terms energy: -171.392714 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: -28.800 (S_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: 230 Temperature: 0.900000 Total energy: -987.859175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.859175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.459175 (E_RNA) where: Base-Base interactions energy: -638.289 where: short stacking energy: -273.667 Base-Backbone interact. energy: -0.601 local terms energy: -298.568558 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: -50.400 (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: 230 Temperature: 0.950000 Total energy: -954.687607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.687607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.287607 (E_RNA) where: Base-Base interactions energy: -619.776 where: short stacking energy: -278.260 Base-Backbone interact. energy: -1.191 local terms energy: -283.320616 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -886.803305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.803305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.403305 (E_RNA) where: Base-Base interactions energy: -561.057 where: short stacking energy: -242.731 Base-Backbone interact. energy: -1.128 local terms energy: -274.217947 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -65.521 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -72.369 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -866.820689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.820689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.420689 (E_RNA) where: Base-Base interactions energy: -562.623 where: short stacking energy: -237.584 Base-Backbone interact. energy: -1.996 local terms energy: -251.801534 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -816.056577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.056577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.456577 (E_RNA) where: Base-Base interactions energy: -508.270 where: short stacking energy: -224.669 Base-Backbone interact. energy: -1.232 local terms energy: -257.954459 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -688.845540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.845540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.245540 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -179.921 Base-Backbone interact. energy: 1.437 local terms energy: -228.731084 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -607.438248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.438248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838248 (E_RNA) where: Base-Base interactions energy: -368.960 where: short stacking energy: -176.669 Base-Backbone interact. energy: -1.572 local terms energy: -188.305903 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -530.608057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.608057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.808057 (E_RNA) where: Base-Base interactions energy: -284.362 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.823 local terms energy: -198.622369 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -465.426305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.426305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.026305 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.255 local terms energy: -178.174043 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -358.260811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.260811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.660811 (E_RNA) where: Base-Base interactions energy: -163.067 where: short stacking energy: -83.310 Base-Backbone interact. energy: -0.131 local terms energy: -155.462431 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -971.448143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.448143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.048143 (E_RNA) where: Base-Base interactions energy: -612.691 where: short stacking energy: -280.000 Base-Backbone interact. energy: -0.786 local terms energy: -307.571807 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -86.978 Dist. restrs. and SS energy: -50.400 (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: 231 Temperature: 0.950000 Total energy: -970.887018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.887018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.487018 (E_RNA) where: Base-Base interactions energy: -614.143 where: short stacking energy: -280.255 Base-Backbone interact. energy: -1.277 local terms energy: -305.067381 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -92.255 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -901.368318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.368318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.968318 (E_RNA) where: Base-Base interactions energy: -565.634 where: short stacking energy: -266.078 Base-Backbone interact. energy: -0.695 local terms energy: -284.639422 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -867.905654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.905654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.305654 (E_RNA) where: Base-Base interactions energy: -576.383 where: short stacking energy: -234.757 Base-Backbone interact. energy: -0.723 local terms energy: -242.198721 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -780.051450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.051450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.651450 (E_RNA) where: Base-Base interactions energy: -474.582 where: short stacking energy: -229.562 Base-Backbone interact. energy: -0.394 local terms energy: -254.675311 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -700.569278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.569278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.169278 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -192.139 Base-Backbone interact. energy: 3.012 local terms energy: -234.590260 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -634.483413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.483413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083413 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -173.001 Base-Backbone interact. energy: 1.005 local terms energy: -203.066062 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -522.936477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.936477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.336477 (E_RNA) where: Base-Base interactions energy: -271.071 where: short stacking energy: -130.308 Base-Backbone interact. energy: 2.208 local terms energy: -205.473428 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -494.181236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.181236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.781236 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -118.140 Base-Backbone interact. energy: 2.397 local terms energy: -195.354004 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -366.625505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.625505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.425505 (E_RNA) where: Base-Base interactions energy: -174.487 where: short stacking energy: -86.314 Base-Backbone interact. energy: -1.142 local terms energy: -147.796708 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: -43.200 (S_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: -973.254772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.254772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.854772 (E_RNA) where: Base-Base interactions energy: -624.836 where: short stacking energy: -290.347 Base-Backbone interact. energy: -0.288 local terms energy: -297.730677 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -87.710 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -978.253577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.253577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.853577 (E_RNA) where: Base-Base interactions energy: -614.169 where: short stacking energy: -284.773 Base-Backbone interact. energy: -0.696 local terms energy: -312.988455 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -925.113252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.113252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.713252 (E_RNA) where: Base-Base interactions energy: -595.183 where: short stacking energy: -268.019 Base-Backbone interact. energy: -0.773 local terms energy: -278.757288 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -879.258374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.258374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.858374 (E_RNA) where: Base-Base interactions energy: -555.136 where: short stacking energy: -248.230 Base-Backbone interact. energy: 1.230 local terms energy: -274.952473 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -783.070124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.070124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.670124 (E_RNA) where: Base-Base interactions energy: -476.960 where: short stacking energy: -214.361 Base-Backbone interact. energy: -0.745 local terms energy: -254.964819 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -700.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.887393 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -192.613 Base-Backbone interact. energy: 2.061 local terms energy: -238.928617 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -623.353287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.353287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.753287 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -182.404 Base-Backbone interact. energy: 0.428 local terms energy: -210.001735 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -528.273635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.273635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.473635 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -122.472 Base-Backbone interact. energy: 1.613 local terms energy: -224.487738 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -481.941017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.941017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.541017 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -102.686 Base-Backbone interact. energy: -0.818 local terms energy: -164.039169 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -387.651655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.651655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.251655 (E_RNA) where: Base-Base interactions energy: -185.956 where: short stacking energy: -114.909 Base-Backbone interact. energy: -0.706 local terms energy: -159.589385 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: -41.400 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -968.061666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.061666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.661666 (E_RNA) where: Base-Base interactions energy: -609.480 where: short stacking energy: -290.202 Base-Backbone interact. energy: -0.617 local terms energy: -307.564220 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -69.226 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -946.114601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.114601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.714601 (E_RNA) where: Base-Base interactions energy: -612.802 where: short stacking energy: -266.184 Base-Backbone interact. energy: 0.022 local terms energy: -282.934743 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -83.107 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -944.751049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.751049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.351049 (E_RNA) where: Base-Base interactions energy: -601.467 where: short stacking energy: -256.482 Base-Backbone interact. energy: 1.691 local terms energy: -294.575369 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -83.158 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -869.963625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.963625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.563625 (E_RNA) where: Base-Base interactions energy: -544.339 where: short stacking energy: -243.499 Base-Backbone interact. energy: 2.941 local terms energy: -278.166044 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -819.451803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.451803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.651803 (E_RNA) where: Base-Base interactions energy: -492.717 where: short stacking energy: -229.182 Base-Backbone interact. energy: 0.318 local terms energy: -280.253215 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: -46.800 (S_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: 233 Temperature: 1.150000 Total energy: -720.920807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.920807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.320807 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -205.753 Base-Backbone interact. energy: 1.822 local terms energy: -230.392163 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -654.190361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.190361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390361 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -179.476 Base-Backbone interact. energy: -1.002 local terms energy: -203.861116 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -541.607106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.207106 (E_RNA) where: Base-Base interactions energy: -283.016 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.227 local terms energy: -207.964039 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -458.678007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.678007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.878007 (E_RNA) where: Base-Base interactions energy: -223.110 where: short stacking energy: -120.885 Base-Backbone interact. energy: 0.029 local terms energy: -188.796990 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -427.731845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.731845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.131845 (E_RNA) where: Base-Base interactions energy: -207.618 where: short stacking energy: -109.836 Base-Backbone interact. energy: 0.693 local terms energy: -172.206774 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -955.511539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.511539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.111539 (E_RNA) where: Base-Base interactions energy: -609.975 where: short stacking energy: -286.800 Base-Backbone interact. energy: -1.162 local terms energy: -293.974995 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: -50.400 (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: 234 Temperature: 0.950000 Total energy: -961.168941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.168941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.568941 (E_RNA) where: Base-Base interactions energy: -622.189 where: short stacking energy: -292.691 Base-Backbone interact. energy: -0.612 local terms energy: -289.767383 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -92.392 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -920.904418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.904418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.504418 (E_RNA) where: Base-Base interactions energy: -597.853 where: short stacking energy: -269.546 Base-Backbone interact. energy: -0.062 local terms energy: -272.589065 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -82.057 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -863.888935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.888935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.488935 (E_RNA) where: Base-Base interactions energy: -545.121 where: short stacking energy: -225.377 Base-Backbone interact. energy: 0.655 local terms energy: -269.023126 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -817.327621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.327621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.927621 (E_RNA) where: Base-Base interactions energy: -497.119 where: short stacking energy: -249.721 Base-Backbone interact. energy: -0.213 local terms energy: -269.595784 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -712.265573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.265573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.865573 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -184.502 Base-Backbone interact. energy: -1.091 local terms energy: -237.006253 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -638.108080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.108080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708080 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -170.366 Base-Backbone interact. energy: 0.542 local terms energy: -209.257767 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -543.515390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.515390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.915390 (E_RNA) where: Base-Base interactions energy: -300.746 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.216 local terms energy: -193.952898 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -468.288554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.288554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.688554 (E_RNA) where: Base-Base interactions energy: -256.121 where: short stacking energy: -129.807 Base-Backbone interact. energy: 1.497 local terms energy: -165.064253 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -420.767787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.767787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.167787 (E_RNA) where: Base-Base interactions energy: -192.230 where: short stacking energy: -98.337 Base-Backbone interact. energy: 7.430 local terms energy: -187.367341 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -970.464404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.464404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.864404 (E_RNA) where: Base-Base interactions energy: -615.264 where: short stacking energy: -284.420 Base-Backbone interact. energy: -0.704 local terms energy: -305.896261 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -68.988 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -84.558 Dist. restrs. and SS energy: -48.600 (S_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: 235 Temperature: 0.950000 Total energy: -952.350055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.350055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.950055 (E_RNA) where: Base-Base interactions energy: -613.536 where: short stacking energy: -283.915 Base-Backbone interact. energy: -0.529 local terms energy: -287.885307 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -945.069505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.069505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.469505 (E_RNA) where: Base-Base interactions energy: -606.649 where: short stacking energy: -281.144 Base-Backbone interact. energy: 2.012 local terms energy: -291.833272 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -87.557 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -875.251659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.251659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.651659 (E_RNA) where: Base-Base interactions energy: -554.397 where: short stacking energy: -249.080 Base-Backbone interact. energy: -0.880 local terms energy: -271.375112 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -72.489 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -789.860088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.860088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.460088 (E_RNA) where: Base-Base interactions energy: -484.424 where: short stacking energy: -229.389 Base-Backbone interact. energy: -1.075 local terms energy: -253.960456 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -715.548511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.548511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.148511 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -222.398 Base-Backbone interact. energy: -0.266 local terms energy: -230.764905 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -652.137082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.137082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737082 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -188.362 Base-Backbone interact. energy: 6.158 local terms energy: -198.853630 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: -50.400 (S_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: 235 Temperature: 1.250000 Total energy: -491.924242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.924242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.524242 (E_RNA) where: Base-Base interactions energy: -254.920 where: short stacking energy: -128.775 Base-Backbone interact. energy: -2.293 local terms energy: -184.311855 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -508.541363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.541363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.941363 (E_RNA) where: Base-Base interactions energy: -277.430 where: short stacking energy: -136.033 Base-Backbone interact. energy: 0.631 local terms energy: -183.142856 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -409.262729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.262729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.462729 (E_RNA) where: Base-Base interactions energy: -194.256 where: short stacking energy: -116.243 Base-Backbone interact. energy: -0.903 local terms energy: -167.304235 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -970.972832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.972832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.572832 (E_RNA) where: Base-Base interactions energy: -609.045 where: short stacking energy: -282.783 Base-Backbone interact. energy: -1.067 local terms energy: -310.460924 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -65.568 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -948.468067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.468067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.868067 (E_RNA) where: Base-Base interactions energy: -603.546 where: short stacking energy: -266.111 Base-Backbone interact. energy: -0.814 local terms energy: -295.507324 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -85.887 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -889.088059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.088059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.688059 (E_RNA) where: Base-Base interactions energy: -552.200 where: short stacking energy: -262.494 Base-Backbone interact. energy: 2.483 local terms energy: -288.971506 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -855.098502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.098502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.698502 (E_RNA) where: Base-Base interactions energy: -543.769 where: short stacking energy: -246.934 Base-Backbone interact. energy: -0.588 local terms energy: -260.341062 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -838.779895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.779895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.179895 (E_RNA) where: Base-Base interactions energy: -516.873 where: short stacking energy: -239.210 Base-Backbone interact. energy: -0.784 local terms energy: -272.522658 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -77.474 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -736.842930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.842930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.442930 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -200.518 Base-Backbone interact. energy: -0.313 local terms energy: -241.292558 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -693.232480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.232480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.632480 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -179.583 Base-Backbone interact. energy: -1.623 local terms energy: -224.638687 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -466.614533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.614533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.214533 (E_RNA) where: Base-Base interactions energy: -221.414 where: short stacking energy: -122.812 Base-Backbone interact. energy: -0.737 local terms energy: -194.063166 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -557.191615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.191615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.391615 (E_RNA) where: Base-Base interactions energy: -301.640 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.808 local terms energy: -207.944234 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -442.450805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.450805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.650805 (E_RNA) where: Base-Base interactions energy: -229.662 where: short stacking energy: -108.925 Base-Backbone interact. energy: -0.075 local terms energy: -165.913977 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -969.152999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.152999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.752999 (E_RNA) where: Base-Base interactions energy: -632.254 where: short stacking energy: -289.242 Base-Backbone interact. energy: -0.236 local terms energy: -286.263479 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -88.337 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -949.149652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.149652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.749652 (E_RNA) where: Base-Base interactions energy: -615.865 where: short stacking energy: -296.107 Base-Backbone interact. energy: -0.952 local terms energy: -281.933578 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -91.470 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -903.373816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.373816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.973816 (E_RNA) where: Base-Base interactions energy: -578.328 where: short stacking energy: -265.103 Base-Backbone interact. energy: -0.123 local terms energy: -274.522738 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -851.363568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.363568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.963568 (E_RNA) where: Base-Base interactions energy: -526.851 where: short stacking energy: -227.362 Base-Backbone interact. energy: 0.530 local terms energy: -274.642172 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -72.437 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -797.289309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.289309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.889309 (E_RNA) where: Base-Base interactions energy: -500.985 where: short stacking energy: -232.304 Base-Backbone interact. energy: -0.421 local terms energy: -245.483347 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -745.910110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.910110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.510110 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -210.766 Base-Backbone interact. energy: 2.853 local terms energy: -248.405965 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -708.016742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.016742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.616742 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -197.170 Base-Backbone interact. energy: 2.104 local terms energy: -214.545814 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -523.344683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.344683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.944683 (E_RNA) where: Base-Base interactions energy: -281.992 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.978 local terms energy: -189.974110 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -501.049847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.049847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.449847 (E_RNA) where: Base-Base interactions energy: -280.317 where: short stacking energy: -121.997 Base-Backbone interact. energy: 4.381 local terms energy: -176.514098 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -429.844207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.844207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.444207 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -102.015 Base-Backbone interact. energy: 0.478 local terms energy: -179.176217 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -968.877227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.877227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.277227 (E_RNA) where: Base-Base interactions energy: -615.323 where: short stacking energy: -278.529 Base-Backbone interact. energy: 1.035 local terms energy: -305.989441 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -85.465 Dist. restrs. and SS energy: -48.600 (S_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: 238 Temperature: 0.950000 Total energy: -944.621688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.621688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.221688 (E_RNA) where: Base-Base interactions energy: -597.800 where: short stacking energy: -272.145 Base-Backbone interact. energy: -0.035 local terms energy: -296.386604 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -885.375819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.375819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.975819 (E_RNA) where: Base-Base interactions energy: -560.301 where: short stacking energy: -244.437 Base-Backbone interact. energy: -0.164 local terms energy: -274.510623 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -890.081512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.681512 (E_RNA) where: Base-Base interactions energy: -568.568 where: short stacking energy: -253.926 Base-Backbone interact. energy: -0.274 local terms energy: -270.839632 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -807.423552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.423552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.023552 (E_RNA) where: Base-Base interactions energy: -511.062 where: short stacking energy: -229.456 Base-Backbone interact. energy: 1.338 local terms energy: -247.299026 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -718.115575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.115575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.515575 (E_RNA) where: Base-Base interactions energy: -453.869 where: short stacking energy: -207.438 Base-Backbone interact. energy: -1.150 local terms energy: -214.496501 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -703.647278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.647278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.047278 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -200.500 Base-Backbone interact. energy: -2.254 local terms energy: -229.839191 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -538.375503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.375503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775503 (E_RNA) where: Base-Base interactions energy: -291.988 where: short stacking energy: -125.918 Base-Backbone interact. energy: -1.681 local terms energy: -196.106478 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -507.046333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.046333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.646333 (E_RNA) where: Base-Base interactions energy: -280.150 where: short stacking energy: -144.980 Base-Backbone interact. energy: -1.074 local terms energy: -175.421833 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -444.218294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.218294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.618294 (E_RNA) where: Base-Base interactions energy: -211.300 where: short stacking energy: -119.010 Base-Backbone interact. energy: 0.140 local terms energy: -184.458033 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -967.737398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.737398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.337398 (E_RNA) where: Base-Base interactions energy: -608.664 where: short stacking energy: -275.184 Base-Backbone interact. energy: 1.525 local terms energy: -310.198653 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -955.333442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.333442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.933442 (E_RNA) where: Base-Base interactions energy: -600.525 where: short stacking energy: -280.078 Base-Backbone interact. energy: -1.110 local terms energy: -303.298389 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -877.620243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.620243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.220243 (E_RNA) where: Base-Base interactions energy: -551.214 where: short stacking energy: -235.384 Base-Backbone interact. energy: -0.918 local terms energy: -275.088645 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -75.690 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -870.929369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.929369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.529369 (E_RNA) where: Base-Base interactions energy: -543.551 where: short stacking energy: -232.140 Base-Backbone interact. energy: -1.002 local terms energy: -275.975463 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -77.728 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -793.938646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.938646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.538646 (E_RNA) where: Base-Base interactions energy: -516.136 where: short stacking energy: -237.522 Base-Backbone interact. energy: 1.217 local terms energy: -228.619571 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -737.005028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.005028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.405028 (E_RNA) where: Base-Base interactions energy: -457.995 where: short stacking energy: -200.061 Base-Backbone interact. energy: 0.610 local terms energy: -231.020473 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -700.621012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.621012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.221012 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -201.466 Base-Backbone interact. energy: -0.007 local terms energy: -225.712039 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -515.830732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.830732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.230732 (E_RNA) where: Base-Base interactions energy: -267.573 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.876 local terms energy: -198.781973 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -495.290435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.290435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.690435 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -122.229 Base-Backbone interact. energy: 0.078 local terms energy: -182.471254 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -432.889939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.889939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.289939 (E_RNA) where: Base-Base interactions energy: -231.607 where: short stacking energy: -120.583 Base-Backbone interact. energy: -1.688 local terms energy: -150.994738 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -973.732455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.732455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.332455 (E_RNA) where: Base-Base interactions energy: -633.726 where: short stacking energy: -283.782 Base-Backbone interact. energy: -0.441 local terms energy: -289.165224 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -939.834440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.834440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.434440 (E_RNA) where: Base-Base interactions energy: -599.818 where: short stacking energy: -268.449 Base-Backbone interact. energy: -0.177 local terms energy: -289.439012 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -78.786 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -893.232623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.232623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.832623 (E_RNA) where: Base-Base interactions energy: -579.651 where: short stacking energy: -258.606 Base-Backbone interact. energy: -1.117 local terms energy: -262.064558 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -80.268 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -871.376424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.376424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.776424 (E_RNA) where: Base-Base interactions energy: -552.818 where: short stacking energy: -250.468 Base-Backbone interact. energy: -0.883 local terms energy: -269.075819 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -811.240402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.240402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.840402 (E_RNA) where: Base-Base interactions energy: -491.888 where: short stacking energy: -238.161 Base-Backbone interact. energy: -2.246 local terms energy: -266.707123 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -716.756719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.756719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.356719 (E_RNA) where: Base-Base interactions energy: -451.911 where: short stacking energy: -188.144 Base-Backbone interact. energy: 2.230 local terms energy: -216.676244 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -739.249232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.249232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.849232 (E_RNA) where: Base-Base interactions energy: -455.129 where: short stacking energy: -212.677 Base-Backbone interact. energy: 6.955 local terms energy: -240.675433 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -522.696780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.696780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.096780 (E_RNA) where: Base-Base interactions energy: -285.077 where: short stacking energy: -142.760 Base-Backbone interact. energy: 0.073 local terms energy: -189.091885 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -527.240156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.240156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.640156 (E_RNA) where: Base-Base interactions energy: -293.088 where: short stacking energy: -113.432 Base-Backbone interact. energy: -2.360 local terms energy: -183.192358 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -425.428088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.428088 (E_RNA) where: Base-Base interactions energy: -191.191 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.336 local terms energy: -188.900872 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -965.869767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.869767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.469767 (E_RNA) where: Base-Base interactions energy: -621.323 where: short stacking energy: -270.091 Base-Backbone interact. energy: 0.546 local terms energy: -294.692994 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -67.498 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -79.856 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -930.713206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.713206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.313206 (E_RNA) where: Base-Base interactions energy: -597.149 where: short stacking energy: -256.933 Base-Backbone interact. energy: 0.039 local terms energy: -283.203618 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -77.629 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -889.316077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.316077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.916077 (E_RNA) where: Base-Base interactions energy: -573.354 where: short stacking energy: -257.657 Base-Backbone interact. energy: 1.759 local terms energy: -267.320859 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -865.858773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.858773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.258773 (E_RNA) where: Base-Base interactions energy: -567.101 where: short stacking energy: -251.658 Base-Backbone interact. energy: -0.925 local terms energy: -249.232701 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -807.709362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.709362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.309362 (E_RNA) where: Base-Base interactions energy: -505.234 where: short stacking energy: -223.276 Base-Backbone interact. energy: 1.118 local terms energy: -253.192869 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -732.952874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.952874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.552874 (E_RNA) where: Base-Base interactions energy: -449.357 where: short stacking energy: -195.592 Base-Backbone interact. energy: -1.546 local terms energy: -231.650146 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -693.027746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.027746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.627746 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -182.312 Base-Backbone interact. energy: 1.567 local terms energy: -233.495182 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: -50.400 (S_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: 241 Temperature: 1.250000 Total energy: -513.669262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.269262 (E_RNA) where: Base-Base interactions energy: -264.341 where: short stacking energy: -120.544 Base-Backbone interact. energy: -1.529 local terms energy: -197.399976 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -505.762028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.162028 (E_RNA) where: Base-Base interactions energy: -279.486 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.557 local terms energy: -177.118371 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -453.063934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.063934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.263934 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -119.144 Base-Backbone interact. energy: 1.397 local terms energy: -181.170059 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: -46.800 (S_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: 242 Temperature: 0.900000 Total energy: -977.508776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.508776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.108776 (E_RNA) where: Base-Base interactions energy: -633.062 where: short stacking energy: -280.895 Base-Backbone interact. energy: -0.332 local terms energy: -293.714448 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -940.378014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.378014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.778014 (E_RNA) where: Base-Base interactions energy: -597.456 where: short stacking energy: -283.897 Base-Backbone interact. energy: -0.638 local terms energy: -293.683717 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -43.067 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -927.835139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.835139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.435139 (E_RNA) where: Base-Base interactions energy: -589.864 where: short stacking energy: -265.844 Base-Backbone interact. energy: -0.783 local terms energy: -286.787898 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -85.602 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -870.175961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.175961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.775961 (E_RNA) where: Base-Base interactions energy: -543.739 where: short stacking energy: -251.541 Base-Backbone interact. energy: 0.122 local terms energy: -276.158816 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -777.696366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.696366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.296366 (E_RNA) where: Base-Base interactions energy: -475.793 where: short stacking energy: -214.016 Base-Backbone interact. energy: -1.395 local terms energy: -250.108987 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -805.046445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.046445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.646445 (E_RNA) where: Base-Base interactions energy: -489.606 where: short stacking energy: -240.286 Base-Backbone interact. energy: -1.073 local terms energy: -263.966763 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -636.343459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.343459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943459 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -180.241 Base-Backbone interact. energy: 1.157 local terms energy: -201.073491 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: -50.400 (S_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: 242 Temperature: 1.250000 Total energy: -489.161321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.161321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.361321 (E_RNA) where: Base-Base interactions energy: -265.476 where: short stacking energy: -127.979 Base-Backbone interact. energy: 1.446 local terms energy: -178.331384 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -518.191429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.191429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791429 (E_RNA) where: Base-Base interactions energy: -277.490 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.310 local terms energy: -189.991430 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -403.833262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.833262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.033262 (E_RNA) where: Base-Base interactions energy: -202.504 where: short stacking energy: -86.715 Base-Backbone interact. energy: 2.935 local terms energy: -157.464000 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: -46.800 (S_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: 243 Temperature: 0.900000 Total energy: -977.461143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.461143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.061143 (E_RNA) where: Base-Base interactions energy: -633.771 where: short stacking energy: -278.295 Base-Backbone interact. energy: -1.088 local terms energy: -292.202359 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -81.728 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -928.209851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.209851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.609851 (E_RNA) where: Base-Base interactions energy: -592.985 where: short stacking energy: -265.767 Base-Backbone interact. energy: -0.387 local terms energy: -286.237196 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -80.149 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -905.818406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.818406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.418406 (E_RNA) where: Base-Base interactions energy: -575.158 where: short stacking energy: -268.819 Base-Backbone interact. energy: -0.118 local terms energy: -280.142467 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -865.313769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.313769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.913769 (E_RNA) where: Base-Base interactions energy: -561.004 where: short stacking energy: -230.281 Base-Backbone interact. energy: 1.687 local terms energy: -255.597268 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -752.592176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.592176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.192176 (E_RNA) where: Base-Base interactions energy: -449.928 where: short stacking energy: -190.237 Base-Backbone interact. energy: -2.195 local terms energy: -250.068439 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -795.424543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.424543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.024543 (E_RNA) where: Base-Base interactions energy: -502.110 where: short stacking energy: -233.252 Base-Backbone interact. energy: 0.226 local terms energy: -243.139968 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -643.683706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.683706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083706 (E_RNA) where: Base-Base interactions energy: -360.436 where: short stacking energy: -167.679 Base-Backbone interact. energy: 1.789 local terms energy: -236.436337 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -508.352098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.752098 (E_RNA) where: Base-Base interactions energy: -261.148 where: short stacking energy: -136.063 Base-Backbone interact. energy: 0.274 local terms energy: -198.877844 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -488.107804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.107804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.707804 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -124.462 Base-Backbone interact. energy: -1.431 local terms energy: -198.038485 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -410.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.379186 (E_RNA) where: Base-Base interactions energy: -202.888 where: short stacking energy: -99.712 Base-Backbone interact. energy: -1.456 local terms energy: -161.035588 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: -45.000 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -961.211358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.211358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.811358 (E_RNA) where: Base-Base interactions energy: -616.234 where: short stacking energy: -281.694 Base-Backbone interact. energy: -0.214 local terms energy: -294.363180 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -82.213 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -935.620040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.620040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.220040 (E_RNA) where: Base-Base interactions energy: -597.298 where: short stacking energy: -278.359 Base-Backbone interact. energy: -0.245 local terms energy: -287.676745 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -868.621338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.621338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.221338 (E_RNA) where: Base-Base interactions energy: -568.453 where: short stacking energy: -244.258 Base-Backbone interact. energy: -0.165 local terms energy: -249.603002 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -888.780299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.780299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.180299 (E_RNA) where: Base-Base interactions energy: -569.316 where: short stacking energy: -262.637 Base-Backbone interact. energy: 0.200 local terms energy: -271.064149 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -77.048 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -827.799561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.799561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.399561 (E_RNA) where: Base-Base interactions energy: -507.082 where: short stacking energy: -235.882 Base-Backbone interact. energy: -2.000 local terms energy: -268.318374 where: bonds (distance) C4'-P energy: -59.486 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -723.437732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.037732 (E_RNA) where: Base-Base interactions energy: -450.855 where: short stacking energy: -197.222 Base-Backbone interact. energy: -3.233 local terms energy: -218.950042 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -638.093218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.093218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.493218 (E_RNA) where: Base-Base interactions energy: -364.453 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.445 local terms energy: -224.595080 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -597.997567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.397567 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -143.084 Base-Backbone interact. energy: -1.302 local terms energy: -213.662475 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -469.626467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.626467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.026467 (E_RNA) where: Base-Base interactions energy: -240.309 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.666 local terms energy: -180.051232 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -423.225462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.225462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.425462 (E_RNA) where: Base-Base interactions energy: -214.543 where: short stacking energy: -110.001 Base-Backbone interact. energy: 0.127 local terms energy: -162.009432 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: -46.800 (S_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: 245 Temperature: 0.900000 Total energy: -964.317879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.317879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.717879 (E_RNA) where: Base-Base interactions energy: -616.215 where: short stacking energy: -284.661 Base-Backbone interact. energy: 0.419 local terms energy: -299.921917 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -938.689475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.689475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.289475 (E_RNA) where: Base-Base interactions energy: -605.665 where: short stacking energy: -275.641 Base-Backbone interact. energy: -0.783 local terms energy: -281.842318 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -881.915797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.915797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.315797 (E_RNA) where: Base-Base interactions energy: -553.591 where: short stacking energy: -232.503 Base-Backbone interact. energy: -0.710 local terms energy: -279.015051 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -892.725188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.725188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.325188 (E_RNA) where: Base-Base interactions energy: -582.059 where: short stacking energy: -268.939 Base-Backbone interact. energy: 0.196 local terms energy: -260.461585 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -822.268264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.268264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.868264 (E_RNA) where: Base-Base interactions energy: -519.603 where: short stacking energy: -232.846 Base-Backbone interact. energy: -3.464 local terms energy: -248.801005 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -729.284877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.284877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.684877 (E_RNA) where: Base-Base interactions energy: -452.978 where: short stacking energy: -198.372 Base-Backbone interact. energy: -1.774 local terms energy: -225.933092 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -624.870618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.870618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470618 (E_RNA) where: Base-Base interactions energy: -370.224 where: short stacking energy: -165.512 Base-Backbone interact. energy: -1.190 local terms energy: -203.057264 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -590.707895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.307895 (E_RNA) where: Base-Base interactions energy: -349.904 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.538 local terms energy: -189.865588 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -469.907711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.907711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.507711 (E_RNA) where: Base-Base interactions energy: -253.790 where: short stacking energy: -125.653 Base-Backbone interact. energy: -1.249 local terms energy: -164.469084 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -425.077009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.077009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277009 (E_RNA) where: Base-Base interactions energy: -205.048 where: short stacking energy: -118.657 Base-Backbone interact. energy: 1.614 local terms energy: -174.842356 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: -46.800 (S_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: 246 Temperature: 0.900000 Total energy: -960.314949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.314949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.714949 (E_RNA) where: Base-Base interactions energy: -625.025 where: short stacking energy: -275.868 Base-Backbone interact. energy: 1.225 local terms energy: -287.915830 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -86.356 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -931.393268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.393268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.993268 (E_RNA) where: Base-Base interactions energy: -596.106 where: short stacking energy: -281.556 Base-Backbone interact. energy: 1.637 local terms energy: -286.524701 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -907.322822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.322822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.922822 (E_RNA) where: Base-Base interactions energy: -568.376 where: short stacking energy: -260.491 Base-Backbone interact. energy: -0.332 local terms energy: -288.214130 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -883.903113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.903113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.503113 (E_RNA) where: Base-Base interactions energy: -569.137 where: short stacking energy: -257.382 Base-Backbone interact. energy: -1.793 local terms energy: -262.573569 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -72.552 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -828.394435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.394435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.994435 (E_RNA) where: Base-Base interactions energy: -502.184 where: short stacking energy: -246.186 Base-Backbone interact. energy: -1.229 local terms energy: -274.581130 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -728.914118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.914118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.314118 (E_RNA) where: Base-Base interactions energy: -457.493 where: short stacking energy: -201.865 Base-Backbone interact. energy: -2.138 local terms energy: -220.683060 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -646.607545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.607545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207545 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -180.100 Base-Backbone interact. energy: -0.407 local terms energy: -201.611022 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -530.467165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.467165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.867165 (E_RNA) where: Base-Base interactions energy: -288.890 where: short stacking energy: -115.787 Base-Backbone interact. energy: -1.730 local terms energy: -191.247976 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -471.709106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.709106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.909106 (E_RNA) where: Base-Base interactions energy: -244.620 where: short stacking energy: -119.175 Base-Backbone interact. energy: 0.246 local terms energy: -180.535982 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: -46.800 (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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -472.600554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.600554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.800554 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.279 local terms energy: -178.097321 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: -46.800 (S_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: 247 Temperature: 0.900000 Total energy: -957.175004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.175004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.775004 (E_RNA) where: Base-Base interactions energy: -614.517 where: short stacking energy: -276.404 Base-Backbone interact. energy: -0.409 local terms energy: -291.848792 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -61.613 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -82.089 Dist. restrs. and SS energy: -50.400 (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: 247 Temperature: 0.950000 Total energy: -942.993937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.993937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.393937 (E_RNA) where: Base-Base interactions energy: -608.953 where: short stacking energy: -278.304 Base-Backbone interact. energy: 1.209 local terms energy: -286.649639 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -77.112 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -909.829512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.829512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.429512 (E_RNA) where: Base-Base interactions energy: -582.676 where: short stacking energy: -261.972 Base-Backbone interact. energy: -1.157 local terms energy: -275.596763 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -79.027 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -885.201413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.201413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.601413 (E_RNA) where: Base-Base interactions energy: -561.358 where: short stacking energy: -248.997 Base-Backbone interact. energy: 5.995 local terms energy: -281.238538 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -804.061245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.061245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.661245 (E_RNA) where: Base-Base interactions energy: -482.547 where: short stacking energy: -217.767 Base-Backbone interact. energy: -0.587 local terms energy: -270.527944 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -67.875 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -751.495980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.495980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.895980 (E_RNA) where: Base-Base interactions energy: -472.204 where: short stacking energy: -196.526 Base-Backbone interact. energy: -0.575 local terms energy: -230.117390 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -644.778417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.778417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378417 (E_RNA) where: Base-Base interactions energy: -392.155 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.281 local terms energy: -201.941823 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: -50.400 (S_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: 247 Temperature: 1.250000 Total energy: -462.292565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.292565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.492565 (E_RNA) where: Base-Base interactions energy: -232.267 where: short stacking energy: -100.013 Base-Backbone interact. energy: -1.492 local terms energy: -181.734223 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -486.965338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.965338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.365338 (E_RNA) where: Base-Base interactions energy: -252.570 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.168 local terms energy: -185.626577 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -471.454479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.454479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.654479 (E_RNA) where: Base-Base interactions energy: -266.262 where: short stacking energy: -124.572 Base-Backbone interact. energy: -1.831 local terms energy: -156.561559 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: -46.800 (S_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: 248 Temperature: 0.900000 Total energy: -976.963774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.963774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.563774 (E_RNA) where: Base-Base interactions energy: -631.992 where: short stacking energy: -295.884 Base-Backbone interact. energy: 0.153 local terms energy: -294.724859 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: -50.400 (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: 248 Temperature: 0.950000 Total energy: -936.508986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.508986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.108986 (E_RNA) where: Base-Base interactions energy: -590.674 where: short stacking energy: -270.385 Base-Backbone interact. energy: 1.030 local terms energy: -296.465858 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -77.459 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -886.328376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.328376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.928376 (E_RNA) where: Base-Base interactions energy: -567.771 where: short stacking energy: -250.237 Base-Backbone interact. energy: 0.168 local terms energy: -268.324727 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -889.416300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.416300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.016300 (E_RNA) where: Base-Base interactions energy: -566.506 where: short stacking energy: -260.813 Base-Backbone interact. energy: -0.470 local terms energy: -272.039985 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -79.324 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -788.369107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.369107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.969107 (E_RNA) where: Base-Base interactions energy: -473.954 where: short stacking energy: -222.892 Base-Backbone interact. energy: 0.199 local terms energy: -264.214064 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -731.480367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.480367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.680367 (E_RNA) where: Base-Base interactions energy: -456.338 where: short stacking energy: -214.612 Base-Backbone interact. energy: 0.570 local terms energy: -228.911909 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: -46.800 (S_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: 248 Temperature: 1.200000 Total energy: -658.129402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.129402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.329402 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -179.536 Base-Backbone interact. energy: 3.045 local terms energy: -220.603687 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -481.841052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.841052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.441052 (E_RNA) where: Base-Base interactions energy: -241.522 where: short stacking energy: -139.454 Base-Backbone interact. energy: 1.727 local terms energy: -191.645471 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -476.355671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.355671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.955671 (E_RNA) where: Base-Base interactions energy: -243.479 where: short stacking energy: -144.617 Base-Backbone interact. energy: 1.062 local terms energy: -183.538425 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -493.583178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.183178 (E_RNA) where: Base-Base interactions energy: -265.165 where: short stacking energy: -116.217 Base-Backbone interact. energy: 0.136 local terms energy: -178.153552 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -967.240426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.240426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.640426 (E_RNA) where: Base-Base interactions energy: -628.983 where: short stacking energy: -300.228 Base-Backbone interact. energy: -0.024 local terms energy: -289.633281 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -88.966 Dist. restrs. and SS energy: -48.600 (S_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: -934.127322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.727322 (E_RNA) where: Base-Base interactions energy: -592.350 where: short stacking energy: -275.703 Base-Backbone interact. energy: -1.128 local terms energy: -290.249846 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -84.898 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -898.345366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.345366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.945366 (E_RNA) where: Base-Base interactions energy: -563.200 where: short stacking energy: -261.855 Base-Backbone interact. energy: -1.220 local terms energy: -283.525715 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -84.389 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -867.897332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.897332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.497332 (E_RNA) where: Base-Base interactions energy: -553.700 where: short stacking energy: -236.845 Base-Backbone interact. energy: -0.426 local terms energy: -263.371193 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -819.652488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.652488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.052488 (E_RNA) where: Base-Base interactions energy: -496.995 where: short stacking energy: -233.709 Base-Backbone interact. energy: 3.373 local terms energy: -277.430979 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -733.480424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.480424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.080424 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -187.567 Base-Backbone interact. energy: -1.542 local terms energy: -249.848056 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -644.271357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.271357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471357 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -166.374 Base-Backbone interact. energy: 3.498 local terms energy: -206.202600 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -567.397875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.397875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.797875 (E_RNA) where: Base-Base interactions energy: -312.526 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.717 local terms energy: -205.554799 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -463.800840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.800840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.400840 (E_RNA) where: Base-Base interactions energy: -227.393 where: short stacking energy: -126.326 Base-Backbone interact. energy: 0.926 local terms energy: -186.933863 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -430.660142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.660142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.260142 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -98.038 Base-Backbone interact. energy: 1.907 local terms energy: -164.851969 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: 3.274 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -978.593154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.593154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.193154 (E_RNA) where: Base-Base interactions energy: -625.711 where: short stacking energy: -295.635 Base-Backbone interact. energy: -0.147 local terms energy: -302.335579 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -84.290 Dist. restrs. and SS energy: -50.400 (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: 250 Temperature: 0.950000 Total energy: -940.122435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.122435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.722435 (E_RNA) where: Base-Base interactions energy: -600.483 where: short stacking energy: -272.275 Base-Backbone interact. energy: -0.721 local terms energy: -288.518925 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -87.405 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -900.120253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.120253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.520253 (E_RNA) where: Base-Base interactions energy: -581.403 where: short stacking energy: -258.649 Base-Backbone interact. energy: -0.873 local terms energy: -269.244067 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -858.839006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.839006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.239006 (E_RNA) where: Base-Base interactions energy: -538.098 where: short stacking energy: -248.901 Base-Backbone interact. energy: -0.348 local terms energy: -271.793553 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -834.865077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.865077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.465077 (E_RNA) where: Base-Base interactions energy: -517.756 where: short stacking energy: -239.676 Base-Backbone interact. energy: -0.311 local terms energy: -266.397960 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -72.211 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -700.713976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.713976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.313976 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -186.471 Base-Backbone interact. energy: 1.555 local terms energy: -221.637119 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -646.807941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.807941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.207941 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -155.350 Base-Backbone interact. energy: -2.018 local terms energy: -214.579693 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -559.388959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.788959 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -144.083 Base-Backbone interact. energy: -2.448 local terms energy: -199.576037 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -467.802694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.802694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.402694 (E_RNA) where: Base-Base interactions energy: -220.243 where: short stacking energy: -106.571 Base-Backbone interact. energy: -1.782 local terms energy: -195.377794 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -443.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.818477 (E_RNA) where: Base-Base interactions energy: -210.923 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.995 local terms energy: -184.900503 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: -46.800 (S_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: 251 Temperature: 0.900000 Total energy: -971.934382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.934382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.534382 (E_RNA) where: Base-Base interactions energy: -627.644 where: short stacking energy: -281.977 Base-Backbone interact. energy: -0.426 local terms energy: -293.464150 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -85.141 Dist. restrs. and SS energy: -50.400 (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: 251 Temperature: 0.950000 Total energy: -947.171191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.171191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.771191 (E_RNA) where: Base-Base interactions energy: -609.198 where: short stacking energy: -284.469 Base-Backbone interact. energy: 1.614 local terms energy: -289.187176 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -87.570 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -900.887719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.887719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.087719 (E_RNA) where: Base-Base interactions energy: -575.317 where: short stacking energy: -256.089 Base-Backbone interact. energy: -0.231 local terms energy: -278.540389 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: -46.800 (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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -860.309699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.309699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.509699 (E_RNA) where: Base-Base interactions energy: -529.120 where: short stacking energy: -246.866 Base-Backbone interact. energy: 0.369 local terms energy: -284.758733 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -81.859 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -846.529253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.529253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.129253 (E_RNA) where: Base-Base interactions energy: -534.163 where: short stacking energy: -235.915 Base-Backbone interact. energy: -1.047 local terms energy: -260.919759 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -726.922247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.922247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.522247 (E_RNA) where: Base-Base interactions energy: -453.268 where: short stacking energy: -216.425 Base-Backbone interact. energy: -4.388 local terms energy: -218.866639 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -681.225687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.225687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.625687 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -183.327 Base-Backbone interact. energy: -0.889 local terms energy: -214.853645 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -513.268810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.268810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.468810 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -140.466 Base-Backbone interact. energy: 1.365 local terms energy: -202.935536 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -477.915173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.915173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.515173 (E_RNA) where: Base-Base interactions energy: -251.526 where: short stacking energy: -136.994 Base-Backbone interact. energy: 6.562 local terms energy: -182.552069 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -452.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.061422 (E_RNA) where: Base-Base interactions energy: -245.567 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.191 local terms energy: -158.303438 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -984.439186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.439186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.039186 (E_RNA) where: Base-Base interactions energy: -627.322 where: short stacking energy: -276.508 Base-Backbone interact. energy: -0.295 local terms energy: -306.421808 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: -50.400 (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: 252 Temperature: 0.950000 Total energy: -950.957226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.957226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.557226 (E_RNA) where: Base-Base interactions energy: -605.017 where: short stacking energy: -287.078 Base-Backbone interact. energy: -1.151 local terms energy: -294.389437 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -891.430601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.430601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.030601 (E_RNA) where: Base-Base interactions energy: -562.939 where: short stacking energy: -260.498 Base-Backbone interact. energy: -0.384 local terms energy: -277.707644 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -82.816 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -877.985748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.985748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.585748 (E_RNA) where: Base-Base interactions energy: -558.597 where: short stacking energy: -248.811 Base-Backbone interact. energy: 1.101 local terms energy: -270.090315 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -82.748 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -838.324898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.324898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.924898 (E_RNA) where: Base-Base interactions energy: -530.653 where: short stacking energy: -226.363 Base-Backbone interact. energy: -1.432 local terms energy: -255.839717 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -714.036215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.036215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.436215 (E_RNA) where: Base-Base interactions energy: -453.608 where: short stacking energy: -220.569 Base-Backbone interact. energy: -1.368 local terms energy: -210.459954 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -666.453963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.453963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.053963 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -174.710 Base-Backbone interact. energy: 0.274 local terms energy: -214.234405 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: -50.400 (S_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: 252 Temperature: 1.250000 Total energy: -560.294460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894460 (E_RNA) where: Base-Base interactions energy: -318.583 where: short stacking energy: -138.273 Base-Backbone interact. energy: -1.066 local terms energy: -190.245670 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -475.386812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.386812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.986812 (E_RNA) where: Base-Base interactions energy: -231.447 where: short stacking energy: -123.564 Base-Backbone interact. energy: -1.203 local terms energy: -192.336996 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -443.230733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.230733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.830733 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -113.134 Base-Backbone interact. energy: 0.685 local terms energy: -183.119419 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -991.267489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.267489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.667489 (E_RNA) where: Base-Base interactions energy: -637.990 where: short stacking energy: -293.580 Base-Backbone interact. energy: -1.308 local terms energy: -303.369087 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -88.995 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -940.018298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.018298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.618298 (E_RNA) where: Base-Base interactions energy: -606.190 where: short stacking energy: -272.054 Base-Backbone interact. energy: -0.315 local terms energy: -283.114170 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -84.898 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -872.873887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.873887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.873887 (E_RNA) where: Base-Base interactions energy: -551.712 where: short stacking energy: -248.028 Base-Backbone interact. energy: -0.265 local terms energy: -275.896664 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -75.031 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -895.057515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.057515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.457515 (E_RNA) where: Base-Base interactions energy: -582.558 where: short stacking energy: -243.552 Base-Backbone interact. energy: 0.579 local terms energy: -264.478264 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -858.485242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.485242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.085242 (E_RNA) where: Base-Base interactions energy: -544.243 where: short stacking energy: -241.288 Base-Backbone interact. energy: -0.298 local terms energy: -263.544416 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -69.701 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -733.017604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.017604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.617604 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -198.522 Base-Backbone interact. energy: 0.502 local terms energy: -237.596027 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -685.000631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.000631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.600631 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.127 local terms energy: -218.183085 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: -50.400 (S_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: 253 Temperature: 1.250000 Total energy: -540.350073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750073 (E_RNA) where: Base-Base interactions energy: -296.159 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.306 local terms energy: -195.284890 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -468.864939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.864939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.464939 (E_RNA) where: Base-Base interactions energy: -227.811 where: short stacking energy: -136.292 Base-Backbone interact. energy: 0.716 local terms energy: -191.370272 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -416.227649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.227649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.827649 (E_RNA) where: Base-Base interactions energy: -170.809 where: short stacking energy: -84.124 Base-Backbone interact. energy: 5.463 local terms energy: -200.481310 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -983.747658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.747658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.347658 (E_RNA) where: Base-Base interactions energy: -627.117 where: short stacking energy: -283.057 Base-Backbone interact. energy: -0.932 local terms energy: -305.298914 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: -50.400 (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: 254 Temperature: 0.950000 Total energy: -928.185188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.185188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.785188 (E_RNA) where: Base-Base interactions energy: -602.151 where: short stacking energy: -270.417 Base-Backbone interact. energy: -0.866 local terms energy: -274.768194 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -81.555 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -923.088817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.088817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.688817 (E_RNA) where: Base-Base interactions energy: -604.481 where: short stacking energy: -248.184 Base-Backbone interact. energy: -0.608 local terms energy: -267.599750 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -848.342474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.342474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.942474 (E_RNA) where: Base-Base interactions energy: -518.299 where: short stacking energy: -235.590 Base-Backbone interact. energy: -0.219 local terms energy: -279.424319 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -73.940 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -837.316172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.316172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.716172 (E_RNA) where: Base-Base interactions energy: -528.437 where: short stacking energy: -238.930 Base-Backbone interact. energy: -1.347 local terms energy: -258.931665 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -731.253626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.253626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.853626 (E_RNA) where: Base-Base interactions energy: -448.802 where: short stacking energy: -200.248 Base-Backbone interact. energy: -1.511 local terms energy: -230.541010 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -656.460950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.460950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.060950 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -178.027 Base-Backbone interact. energy: -0.544 local terms energy: -202.120671 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: -50.400 (S_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: 254 Temperature: 1.250000 Total energy: -547.272366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.272366 (E_RNA) where: Base-Base interactions energy: -325.686 where: short stacking energy: -150.485 Base-Backbone interact. energy: 0.503 local terms energy: -177.090130 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -431.282794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.282794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.882794 (E_RNA) where: Base-Base interactions energy: -197.480 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.906 local terms energy: -182.495979 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -442.771822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.771822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.371822 (E_RNA) where: Base-Base interactions energy: -212.099 where: short stacking energy: -101.188 Base-Backbone interact. energy: -0.697 local terms energy: -179.576206 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -990.414572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.414572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.014572 (E_RNA) where: Base-Base interactions energy: -624.899 where: short stacking energy: -266.317 Base-Backbone interact. energy: -0.989 local terms energy: -314.126722 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -82.159 Dist. restrs. and SS energy: -50.400 (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: 255 Temperature: 0.950000 Total energy: -947.970064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.970064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.370064 (E_RNA) where: Base-Base interactions energy: -606.251 where: short stacking energy: -277.807 Base-Backbone interact. energy: -0.409 local terms energy: -292.710587 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -908.179985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.179985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.779985 (E_RNA) where: Base-Base interactions energy: -581.116 where: short stacking energy: -249.905 Base-Backbone interact. energy: -0.318 local terms energy: -276.346024 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -904.066305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.066305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.666305 (E_RNA) where: Base-Base interactions energy: -584.979 where: short stacking energy: -248.227 Base-Backbone interact. energy: -0.655 local terms energy: -268.032354 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -75.751 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -798.801566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.801566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.401566 (E_RNA) where: Base-Base interactions energy: -489.402 where: short stacking energy: -216.823 Base-Backbone interact. energy: -2.440 local terms energy: -256.559968 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -743.244562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.244562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.844562 (E_RNA) where: Base-Base interactions energy: -445.454 where: short stacking energy: -196.217 Base-Backbone interact. energy: -1.696 local terms energy: -245.695057 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -647.852460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.852460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452460 (E_RNA) where: Base-Base interactions energy: -374.344 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.513 local terms energy: -222.595208 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -557.685621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.285621 (E_RNA) where: Base-Base interactions energy: -316.454 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.344 local terms energy: -190.488281 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -427.108879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.108879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.708879 (E_RNA) where: Base-Base interactions energy: -191.769 where: short stacking energy: -102.664 Base-Backbone interact. energy: 1.235 local terms energy: -186.174351 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -430.498599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.898599 (E_RNA) where: Base-Base interactions energy: -206.283 where: short stacking energy: -108.683 Base-Backbone interact. energy: -2.702 local terms energy: -172.913877 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -986.984581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.984581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.584581 (E_RNA) where: Base-Base interactions energy: -638.883 where: short stacking energy: -280.075 Base-Backbone interact. energy: 2.601 local terms energy: -300.302545 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -84.785 Dist. restrs. and SS energy: -50.400 (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: 256 Temperature: 0.950000 Total energy: -944.232667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.232667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.832667 (E_RNA) where: Base-Base interactions energy: -621.125 where: short stacking energy: -277.274 Base-Backbone interact. energy: -1.447 local terms energy: -271.260372 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -890.206977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.206977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.406977 (E_RNA) where: Base-Base interactions energy: -581.291 where: short stacking energy: -261.072 Base-Backbone interact. energy: -0.518 local terms energy: -261.597971 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: -46.800 (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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -883.649096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.649096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.249096 (E_RNA) where: Base-Base interactions energy: -577.152 where: short stacking energy: -249.521 Base-Backbone interact. energy: -0.782 local terms energy: -255.314956 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -784.953451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.953451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.353451 (E_RNA) where: Base-Base interactions energy: -484.094 where: short stacking energy: -218.608 Base-Backbone interact. energy: 0.736 local terms energy: -252.996285 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -745.010290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.010290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.210290 (E_RNA) where: Base-Base interactions energy: -455.711 where: short stacking energy: -199.210 Base-Backbone interact. energy: -0.641 local terms energy: -241.857883 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: -46.800 (S_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: 256 Temperature: 1.200000 Total energy: -694.623067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.623067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.023067 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -186.374 Base-Backbone interact. energy: -4.018 local terms energy: -232.259686 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -555.960702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.360702 (E_RNA) where: Base-Base interactions energy: -314.067 where: short stacking energy: -141.716 Base-Backbone interact. energy: -1.980 local terms energy: -191.313584 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -456.472923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.472923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072923 (E_RNA) where: Base-Base interactions energy: -225.798 where: short stacking energy: -136.774 Base-Backbone interact. energy: 0.984 local terms energy: -181.258630 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -458.457671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.457671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.057671 (E_RNA) where: Base-Base interactions energy: -233.624 where: short stacking energy: -105.452 Base-Backbone interact. energy: 1.228 local terms energy: -175.662121 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -994.609925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.609925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.209925 (E_RNA) where: Base-Base interactions energy: -636.614 where: short stacking energy: -277.729 Base-Backbone interact. energy: -1.287 local terms energy: -306.308851 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -66.564 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: -50.400 (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: 257 Temperature: 0.950000 Total energy: -937.437705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.437705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.837705 (E_RNA) where: Base-Base interactions energy: -596.335 where: short stacking energy: -269.464 Base-Backbone interact. energy: -0.963 local terms energy: -291.540247 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -905.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.869509 (E_RNA) where: Base-Base interactions energy: -582.713 where: short stacking energy: -259.762 Base-Backbone interact. energy: -0.191 local terms energy: -271.966037 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -72.368 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -890.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.252618 (E_RNA) where: Base-Base interactions energy: -562.842 where: short stacking energy: -263.367 Base-Backbone interact. energy: -0.780 local terms energy: -276.630495 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -80.221 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -776.091646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.091646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.691646 (E_RNA) where: Base-Base interactions energy: -467.601 where: short stacking energy: -211.516 Base-Backbone interact. energy: -1.311 local terms energy: -256.779630 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -719.572647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.572647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.972647 (E_RNA) where: Base-Base interactions energy: -460.608 where: short stacking energy: -206.770 Base-Backbone interact. energy: 1.843 local terms energy: -212.208398 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -682.306930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.306930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.906930 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -190.257 Base-Backbone interact. energy: -0.808 local terms energy: -215.066675 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: -50.400 (S_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: 257 Temperature: 1.250000 Total energy: -555.727177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.727177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.327177 (E_RNA) where: Base-Base interactions energy: -318.545 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.053 local terms energy: -186.729521 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -456.011928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.011928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.611928 (E_RNA) where: Base-Base interactions energy: -207.938 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.761 local terms energy: -196.912176 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -423.898862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.898862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.098862 (E_RNA) where: Base-Base interactions energy: -179.859 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.598 local terms energy: -196.642196 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: -46.800 (S_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: 258 Temperature: 0.900000 Total energy: -991.424217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.424217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.824217 (E_RNA) where: Base-Base interactions energy: -634.138 where: short stacking energy: -272.114 Base-Backbone interact. energy: 0.077 local terms energy: -308.762959 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -84.201 Dist. restrs. and SS energy: -48.600 (S_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: 258 Temperature: 0.950000 Total energy: -924.929257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.929257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.529257 (E_RNA) where: Base-Base interactions energy: -597.475 where: short stacking energy: -261.020 Base-Backbone interact. energy: -0.796 local terms energy: -276.258704 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -77.404 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -921.132494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.132494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.532494 (E_RNA) where: Base-Base interactions energy: -593.152 where: short stacking energy: -269.159 Base-Backbone interact. energy: -1.053 local terms energy: -278.327581 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -75.562 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -881.644214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.644214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.244214 (E_RNA) where: Base-Base interactions energy: -569.463 where: short stacking energy: -240.178 Base-Backbone interact. energy: 0.579 local terms energy: -262.360481 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -766.798800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.798800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.398800 (E_RNA) where: Base-Base interactions energy: -467.099 where: short stacking energy: -199.948 Base-Backbone interact. energy: -0.705 local terms energy: -248.595215 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -733.123152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.123152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.723152 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -179.516 Base-Backbone interact. energy: -0.814 local terms energy: -250.206093 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -711.704846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.704846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.304846 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -182.129 Base-Backbone interact. energy: -1.081 local terms energy: -229.080062 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -50.400 (S_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: 258 Temperature: 1.250000 Total energy: -511.485195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085195 (E_RNA) where: Base-Base interactions energy: -287.002 where: short stacking energy: -142.881 Base-Backbone interact. energy: 1.453 local terms energy: -175.536569 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -482.962158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.962158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.562158 (E_RNA) where: Base-Base interactions energy: -257.159 where: short stacking energy: -127.401 Base-Backbone interact. energy: 1.853 local terms energy: -177.255735 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -428.045063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.045063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.445063 (E_RNA) where: Base-Base interactions energy: -231.540 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.430 local terms energy: -147.474411 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -992.673561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.673561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.273561 (E_RNA) where: Base-Base interactions energy: -630.003 where: short stacking energy: -286.004 Base-Backbone interact. energy: -0.548 local terms energy: -311.722694 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: -50.400 (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: 259 Temperature: 0.950000 Total energy: -941.393687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.393687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.793687 (E_RNA) where: Base-Base interactions energy: -606.454 where: short stacking energy: -282.415 Base-Backbone interact. energy: 0.138 local terms energy: -286.477499 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -87.924 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -893.447843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.447843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.047843 (E_RNA) where: Base-Base interactions energy: -565.505 where: short stacking energy: -263.833 Base-Backbone interact. energy: -0.251 local terms energy: -277.291610 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -833.374405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.374405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.974405 (E_RNA) where: Base-Base interactions energy: -535.527 where: short stacking energy: -219.186 Base-Backbone interact. energy: 0.088 local terms energy: -247.535078 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -847.643604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.643604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.243604 (E_RNA) where: Base-Base interactions energy: -537.601 where: short stacking energy: -221.659 Base-Backbone interact. energy: -0.944 local terms energy: -258.699113 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -715.671795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.671795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.071795 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -204.605 Base-Backbone interact. energy: -1.167 local terms energy: -228.667119 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: -48.600 (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: 259 Temperature: 1.200000 Total energy: -680.227594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.227594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.827594 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -164.951 Base-Backbone interact. energy: -1.084 local terms energy: -231.131605 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: -50.400 (S_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: 259 Temperature: 1.250000 Total energy: -497.570801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.570801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.170801 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -115.136 Base-Backbone interact. energy: 0.328 local terms energy: -179.146361 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -436.589241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.589241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189241 (E_RNA) where: Base-Base interactions energy: -199.994 where: short stacking energy: -98.366 Base-Backbone interact. energy: -1.272 local terms energy: -184.923266 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -412.053074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.053074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.453074 (E_RNA) where: Base-Base interactions energy: -195.702 where: short stacking energy: -107.149 Base-Backbone interact. energy: 0.861 local terms energy: -168.612123 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -983.923795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.923795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.523795 (E_RNA) where: Base-Base interactions energy: -620.867 where: short stacking energy: -260.800 Base-Backbone interact. energy: -0.341 local terms energy: -312.315849 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -84.825 Dist. restrs. and SS energy: -50.400 (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: 260 Temperature: 0.950000 Total energy: -953.283882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.283882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.683882 (E_RNA) where: Base-Base interactions energy: -618.339 where: short stacking energy: -279.894 Base-Backbone interact. energy: -0.462 local terms energy: -285.883330 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -896.070401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.070401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.670401 (E_RNA) where: Base-Base interactions energy: -575.747 where: short stacking energy: -251.437 Base-Backbone interact. energy: -0.660 local terms energy: -269.262971 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -79.465 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -814.754665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.754665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.354665 (E_RNA) where: Base-Base interactions energy: -520.908 where: short stacking energy: -226.814 Base-Backbone interact. energy: -0.928 local terms energy: -242.518970 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -866.120283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.120283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.720283 (E_RNA) where: Base-Base interactions energy: -544.896 where: short stacking energy: -241.929 Base-Backbone interact. energy: 0.697 local terms energy: -271.520748 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -730.168898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.168898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.568898 (E_RNA) where: Base-Base interactions energy: -466.172 where: short stacking energy: -195.012 Base-Backbone interact. energy: -0.848 local terms energy: -214.549258 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: -48.600 (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: 260 Temperature: 1.200000 Total energy: -698.139684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.139684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.739684 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -187.504 Base-Backbone interact. energy: -0.593 local terms energy: -236.132505 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -526.220454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.220454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.820454 (E_RNA) where: Base-Base interactions energy: -269.640 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.544 local terms energy: -205.636760 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -446.063592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.063592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.663592 (E_RNA) where: Base-Base interactions energy: -203.420 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.986 local terms energy: -191.257050 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -425.660863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.660863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.860863 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -109.547 Base-Backbone interact. energy: 2.387 local terms energy: -155.825156 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -976.627326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.627326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.227326 (E_RNA) where: Base-Base interactions energy: -624.945 where: short stacking energy: -275.654 Base-Backbone interact. energy: 1.752 local terms energy: -303.034088 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -61.375 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -83.391 Dist. restrs. and SS energy: -50.400 (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: 261 Temperature: 0.950000 Total energy: -936.716156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.716156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.916156 (E_RNA) where: Base-Base interactions energy: -598.312 where: short stacking energy: -266.451 Base-Backbone interact. energy: -0.569 local terms energy: -291.035222 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -889.707862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.707862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.307862 (E_RNA) where: Base-Base interactions energy: -570.573 where: short stacking energy: -261.577 Base-Backbone interact. energy: 0.622 local terms energy: -269.357203 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -871.820303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.820303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.220303 (E_RNA) where: Base-Base interactions energy: -550.647 where: short stacking energy: -250.371 Base-Backbone interact. energy: -0.302 local terms energy: -272.270951 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -808.334404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.334404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.934404 (E_RNA) where: Base-Base interactions energy: -508.882 where: short stacking energy: -203.457 Base-Backbone interact. energy: -1.519 local terms energy: -247.533983 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -751.550000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.550000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.150000 (E_RNA) where: Base-Base interactions energy: -472.728 where: short stacking energy: -190.372 Base-Backbone interact. energy: -1.392 local terms energy: -227.029064 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -674.564188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.564188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.764188 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -188.607 Base-Backbone interact. energy: 2.075 local terms energy: -226.774898 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -529.223229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.823229 (E_RNA) where: Base-Base interactions energy: -296.181 where: short stacking energy: -136.881 Base-Backbone interact. energy: 1.066 local terms energy: -183.707988 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -451.935904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.935904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.535904 (E_RNA) where: Base-Base interactions energy: -233.955 where: short stacking energy: -128.292 Base-Backbone interact. energy: -0.782 local terms energy: -166.799312 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -378.572424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.572424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.372424 (E_RNA) where: Base-Base interactions energy: -170.668 where: short stacking energy: -98.936 Base-Backbone interact. energy: -0.184 local terms energy: -164.520864 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -987.466977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.466977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.066977 (E_RNA) where: Base-Base interactions energy: -636.673 where: short stacking energy: -267.371 Base-Backbone interact. energy: 1.861 local terms energy: -302.255627 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -61.062 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: -50.400 (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: 262 Temperature: 0.950000 Total energy: -930.271519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.271519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.871519 (E_RNA) where: Base-Base interactions energy: -588.453 where: short stacking energy: -277.224 Base-Backbone interact. energy: 1.960 local terms energy: -293.378436 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -83.421 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -907.482179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.482179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.082179 (E_RNA) where: Base-Base interactions energy: -568.865 where: short stacking energy: -254.314 Base-Backbone interact. energy: -0.297 local terms energy: -287.920337 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -75.536 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -867.818260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.818260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.418260 (E_RNA) where: Base-Base interactions energy: -554.615 where: short stacking energy: -239.350 Base-Backbone interact. energy: -0.510 local terms energy: -262.293299 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -778.722224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.722224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.122224 (E_RNA) where: Base-Base interactions energy: -488.805 where: short stacking energy: -215.168 Base-Backbone interact. energy: 0.286 local terms energy: -241.603543 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -746.639021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.639021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.239021 (E_RNA) where: Base-Base interactions energy: -461.492 where: short stacking energy: -212.179 Base-Backbone interact. energy: 0.359 local terms energy: -235.106403 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -695.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.675259 (E_RNA) where: Base-Base interactions energy: -446.077 where: short stacking energy: -203.111 Base-Backbone interact. energy: -0.333 local terms energy: -198.265579 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: -50.400 (S_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: 262 Temperature: 1.250000 Total energy: -513.482195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.482195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.082195 (E_RNA) where: Base-Base interactions energy: -261.577 where: short stacking energy: -133.455 Base-Backbone interact. energy: -1.190 local terms energy: -200.315462 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -380.158530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.158530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.158530 (E_RNA) where: Base-Base interactions energy: -183.930 where: short stacking energy: -92.518 Base-Backbone interact. energy: -2.232 local terms energy: -157.997246 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -418.896380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.896380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.496380 (E_RNA) where: Base-Base interactions energy: -195.630 where: short stacking energy: -93.735 Base-Backbone interact. energy: -1.982 local terms energy: -170.884298 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -973.685891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.685891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.285891 (E_RNA) where: Base-Base interactions energy: -627.009 where: short stacking energy: -279.449 Base-Backbone interact. energy: -0.321 local terms energy: -295.956055 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: -50.400 (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: 263 Temperature: 0.950000 Total energy: -939.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.349606 (E_RNA) where: Base-Base interactions energy: -603.772 where: short stacking energy: -273.773 Base-Backbone interact. energy: 0.009 local terms energy: -285.587422 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -873.525189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.525189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.125189 (E_RNA) where: Base-Base interactions energy: -565.608 where: short stacking energy: -238.739 Base-Backbone interact. energy: -0.298 local terms energy: -257.219208 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -892.411344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.411344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.011344 (E_RNA) where: Base-Base interactions energy: -570.716 where: short stacking energy: -263.881 Base-Backbone interact. energy: 0.043 local terms energy: -271.338638 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -775.362813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.362813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.962813 (E_RNA) where: Base-Base interactions energy: -470.845 where: short stacking energy: -200.489 Base-Backbone interact. energy: 0.211 local terms energy: -254.328843 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -699.371302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.371302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.971302 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -183.930 Base-Backbone interact. energy: 0.350 local terms energy: -224.380634 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -698.980579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.980579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.580579 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -189.557 Base-Backbone interact. energy: 1.033 local terms energy: -243.064536 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: -50.400 (S_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: 263 Temperature: 1.250000 Total energy: -503.709505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.709505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.309505 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.633 local terms energy: -182.439832 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -397.036769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.036769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.836769 (E_RNA) where: Base-Base interactions energy: -190.494 where: short stacking energy: -113.078 Base-Backbone interact. energy: -0.903 local terms energy: -171.440358 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -437.349017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.349017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749017 (E_RNA) where: Base-Base interactions energy: -220.168 where: short stacking energy: -123.779 Base-Backbone interact. energy: -1.188 local terms energy: -167.392668 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -954.861973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.861973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.461973 (E_RNA) where: Base-Base interactions energy: -609.786 where: short stacking energy: -282.625 Base-Backbone interact. energy: -0.235 local terms energy: -294.441331 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -80.290 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -961.170615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.170615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.770615 (E_RNA) where: Base-Base interactions energy: -619.691 where: short stacking energy: -273.702 Base-Backbone interact. energy: -0.611 local terms energy: -290.468869 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -83.760 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -883.841837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.841837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.241837 (E_RNA) where: Base-Base interactions energy: -564.519 where: short stacking energy: -240.992 Base-Backbone interact. energy: 0.941 local terms energy: -271.663787 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -873.667097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.667097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.267097 (E_RNA) where: Base-Base interactions energy: -554.603 where: short stacking energy: -245.778 Base-Backbone interact. energy: -0.079 local terms energy: -268.585291 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -771.593291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.593291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.993291 (E_RNA) where: Base-Base interactions energy: -478.010 where: short stacking energy: -211.006 Base-Backbone interact. energy: 0.423 local terms energy: -245.406583 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -722.423971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.423971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.023971 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -196.287 Base-Backbone interact. energy: -1.551 local terms energy: -228.982235 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -659.289469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.289469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889469 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -181.328 Base-Backbone interact. energy: -0.759 local terms energy: -210.864094 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: -50.400 (S_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: -514.444306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.444306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.844306 (E_RNA) where: Base-Base interactions energy: -270.533 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.950 local terms energy: -194.361755 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -502.423102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.423102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.023102 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.618 local terms energy: -190.817198 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -421.231055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.231055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.831055 (E_RNA) where: Base-Base interactions energy: -206.157 where: short stacking energy: -119.321 Base-Backbone interact. energy: 3.041 local terms energy: -167.715254 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -954.333822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.333822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.933822 (E_RNA) where: Base-Base interactions energy: -595.120 where: short stacking energy: -286.627 Base-Backbone interact. energy: 1.110 local terms energy: -309.922887 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -951.362103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.362103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.762103 (E_RNA) where: Base-Base interactions energy: -610.513 where: short stacking energy: -271.429 Base-Backbone interact. energy: -0.425 local terms energy: -291.823360 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -907.692408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.692408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.292408 (E_RNA) where: Base-Base interactions energy: -578.705 where: short stacking energy: -257.585 Base-Backbone interact. energy: -0.614 local terms energy: -277.973888 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -84.350 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -878.036527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.036527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.636527 (E_RNA) where: Base-Base interactions energy: -548.142 where: short stacking energy: -250.445 Base-Backbone interact. energy: -0.718 local terms energy: -278.776428 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -74.531 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -781.204493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.204493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.804493 (E_RNA) where: Base-Base interactions energy: -487.963 where: short stacking energy: -226.760 Base-Backbone interact. energy: -2.190 local terms energy: -240.652271 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -726.935130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.935130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.535130 (E_RNA) where: Base-Base interactions energy: -458.250 where: short stacking energy: -196.928 Base-Backbone interact. energy: -0.684 local terms energy: -217.601353 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -651.993806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.993806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593806 (E_RNA) where: Base-Base interactions energy: -385.691 where: short stacking energy: -189.329 Base-Backbone interact. energy: -2.015 local terms energy: -213.888039 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: -50.400 (S_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: -501.726730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.726730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.126730 (E_RNA) where: Base-Base interactions energy: -265.705 where: short stacking energy: -131.374 Base-Backbone interact. energy: -1.526 local terms energy: -185.896275 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -506.395470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.795470 (E_RNA) where: Base-Base interactions energy: -263.276 where: short stacking energy: -120.040 Base-Backbone interact. energy: 3.326 local terms energy: -197.845401 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -418.554281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.554281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.954281 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -106.264 Base-Backbone interact. energy: 0.398 local terms energy: -157.011291 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -984.869721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.869721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.269721 (E_RNA) where: Base-Base interactions energy: -625.123 where: short stacking energy: -286.151 Base-Backbone interact. energy: -0.403 local terms energy: -310.744129 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -83.025 Dist. restrs. and SS energy: -48.600 (S_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: 266 Temperature: 0.950000 Total energy: -925.711859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.711859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.311859 (E_RNA) where: Base-Base interactions energy: -580.793 where: short stacking energy: -264.920 Base-Backbone interact. energy: 0.289 local terms energy: -294.807747 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -907.640602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.640602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.040602 (E_RNA) where: Base-Base interactions energy: -584.439 where: short stacking energy: -264.227 Base-Backbone interact. energy: -0.220 local terms energy: -274.381214 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -850.356514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.356514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.756514 (E_RNA) where: Base-Base interactions energy: -547.428 where: short stacking energy: -242.639 Base-Backbone interact. energy: -1.352 local terms energy: -252.977204 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -73.032 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -790.818793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.818793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.418793 (E_RNA) where: Base-Base interactions energy: -511.874 where: short stacking energy: -211.614 Base-Backbone interact. energy: 4.401 local terms energy: -232.946076 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -719.974412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.974412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.174412 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -185.606 Base-Backbone interact. energy: -1.615 local terms energy: -230.994112 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: -46.800 (S_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: 266 Temperature: 1.200000 Total energy: -656.472890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.472890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.072890 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -178.203 Base-Backbone interact. energy: -1.069 local terms energy: -202.968255 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: -50.400 (S_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: 266 Temperature: 1.250000 Total energy: -523.391153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.391153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.991153 (E_RNA) where: Base-Base interactions energy: -286.850 where: short stacking energy: -116.398 Base-Backbone interact. energy: -1.082 local terms energy: -185.059275 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -442.661846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.661846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.061846 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -122.851 Base-Backbone interact. energy: -0.590 local terms energy: -187.885552 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -479.334222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.334222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.534222 (E_RNA) where: Base-Base interactions energy: -272.811 where: short stacking energy: -120.941 Base-Backbone interact. energy: 0.317 local terms energy: -160.040680 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: -46.800 (S_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: 267 Temperature: 0.900000 Total energy: -976.841699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.841699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.441699 (E_RNA) where: Base-Base interactions energy: -637.914 where: short stacking energy: -286.886 Base-Backbone interact. energy: 4.970 local terms energy: -293.497565 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -85.669 Dist. restrs. and SS energy: -50.400 (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: 267 Temperature: 0.950000 Total energy: -931.198707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.198707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.798707 (E_RNA) where: Base-Base interactions energy: -603.025 where: short stacking energy: -267.357 Base-Backbone interact. energy: -0.300 local terms energy: -277.473551 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -81.642 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -892.416905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.416905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.816905 (E_RNA) where: Base-Base interactions energy: -585.010 where: short stacking energy: -259.314 Base-Backbone interact. energy: -0.486 local terms energy: -258.320650 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -869.621454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.621454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.021454 (E_RNA) where: Base-Base interactions energy: -557.759 where: short stacking energy: -232.317 Base-Backbone interact. energy: -0.337 local terms energy: -262.925958 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -808.897010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.897010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.497010 (E_RNA) where: Base-Base interactions energy: -523.727 where: short stacking energy: -222.513 Base-Backbone interact. energy: -0.340 local terms energy: -234.429711 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -735.150946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.150946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.750946 (E_RNA) where: Base-Base interactions energy: -454.027 where: short stacking energy: -211.863 Base-Backbone interact. energy: 0.180 local terms energy: -230.903857 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -677.912840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.912840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.312840 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -183.636 Base-Backbone interact. energy: -1.199 local terms energy: -202.411912 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -552.488845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.488845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.088845 (E_RNA) where: Base-Base interactions energy: -294.874 where: short stacking energy: -140.675 Base-Backbone interact. energy: 1.329 local terms energy: -208.543902 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -452.628999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.628999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.028999 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -128.735 Base-Backbone interact. energy: 0.914 local terms energy: -167.358972 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -497.200735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.200735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.800735 (E_RNA) where: Base-Base interactions energy: -272.718 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.709 local terms energy: -173.373050 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -987.473559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.473559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.073559 (E_RNA) where: Base-Base interactions energy: -636.284 where: short stacking energy: -268.395 Base-Backbone interact. energy: -0.204 local terms energy: -300.585107 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -84.165 Dist. restrs. and SS energy: -50.400 (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: 268 Temperature: 0.950000 Total energy: -958.577632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.577632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.977632 (E_RNA) where: Base-Base interactions energy: -613.900 where: short stacking energy: -283.640 Base-Backbone interact. energy: -0.191 local terms energy: -295.886776 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -86.072 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -876.460289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.460289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.060289 (E_RNA) where: Base-Base interactions energy: -572.158 where: short stacking energy: -254.038 Base-Backbone interact. energy: -0.119 local terms energy: -253.783041 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -65.998 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -882.044914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.044914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.644914 (E_RNA) where: Base-Base interactions energy: -573.035 where: short stacking energy: -245.209 Base-Backbone interact. energy: -1.458 local terms energy: -257.152209 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -70.879 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -774.613251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.613251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.013251 (E_RNA) where: Base-Base interactions energy: -486.512 where: short stacking energy: -215.024 Base-Backbone interact. energy: -1.304 local terms energy: -238.196836 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -714.192366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.192366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.592366 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -198.934 Base-Backbone interact. energy: -0.739 local terms energy: -226.592589 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -603.352755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.352755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952755 (E_RNA) where: Base-Base interactions energy: -332.852 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.720 local terms energy: -219.381614 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: -50.400 (S_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: 268 Temperature: 1.250000 Total energy: -565.400054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800054 (E_RNA) where: Base-Base interactions energy: -329.024 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.119 local terms energy: -187.656968 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -447.312813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.312813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.712813 (E_RNA) where: Base-Base interactions energy: -227.607 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.867 local terms energy: -170.238707 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -466.006393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.006393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.406393 (E_RNA) where: Base-Base interactions energy: -238.312 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.021 local terms energy: -179.073976 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -992.647686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.647686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.247686 (E_RNA) where: Base-Base interactions energy: -645.239 where: short stacking energy: -292.181 Base-Backbone interact. energy: 1.955 local terms energy: -298.964019 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -88.329 Dist. restrs. and SS energy: -50.400 (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: 269 Temperature: 0.950000 Total energy: -951.207744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.207744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.807744 (E_RNA) where: Base-Base interactions energy: -628.641 where: short stacking energy: -289.797 Base-Backbone interact. energy: -0.117 local terms energy: -272.050301 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -92.484 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -895.249899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.249899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.649899 (E_RNA) where: Base-Base interactions energy: -570.916 where: short stacking energy: -244.229 Base-Backbone interact. energy: -0.501 local terms energy: -275.232227 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -60.319 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -873.987775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.987775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.187775 (E_RNA) where: Base-Base interactions energy: -556.396 where: short stacking energy: -243.817 Base-Backbone interact. energy: 0.077 local terms energy: -270.869054 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -789.968414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.968414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.568414 (E_RNA) where: Base-Base interactions energy: -491.612 where: short stacking energy: -223.534 Base-Backbone interact. energy: -0.512 local terms energy: -247.444454 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -714.538846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.538846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.938846 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -196.094 Base-Backbone interact. energy: -0.595 local terms energy: -237.390333 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -602.263726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.263726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663726 (E_RNA) where: Base-Base interactions energy: -350.851 where: short stacking energy: -162.948 Base-Backbone interact. energy: 0.301 local terms energy: -203.113580 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -583.999864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599864 (E_RNA) where: Base-Base interactions energy: -336.959 where: short stacking energy: -146.845 Base-Backbone interact. energy: -2.050 local terms energy: -194.590463 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -447.697078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.697078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.297078 (E_RNA) where: Base-Base interactions energy: -212.055 where: short stacking energy: -111.977 Base-Backbone interact. energy: -1.812 local terms energy: -183.429496 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -473.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.724029 (E_RNA) where: Base-Base interactions energy: -276.166 where: short stacking energy: -150.126 Base-Backbone interact. energy: 1.995 local terms energy: -152.553025 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -975.997225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.997225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.597225 (E_RNA) where: Base-Base interactions energy: -625.204 where: short stacking energy: -279.462 Base-Backbone interact. energy: -0.029 local terms energy: -300.364368 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -88.569 Dist. restrs. and SS energy: -50.400 (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: 270 Temperature: 0.950000 Total energy: -944.192988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.192988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.792988 (E_RNA) where: Base-Base interactions energy: -598.367 where: short stacking energy: -270.562 Base-Backbone interact. energy: -0.300 local terms energy: -295.125943 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -87.615 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -903.460118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.460118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.060118 (E_RNA) where: Base-Base interactions energy: -574.074 where: short stacking energy: -260.386 Base-Backbone interact. energy: -0.110 local terms energy: -278.875390 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -846.688332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.688332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.888332 (E_RNA) where: Base-Base interactions energy: -540.629 where: short stacking energy: -245.020 Base-Backbone interact. energy: -0.770 local terms energy: -258.489199 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -763.271896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.271896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.871896 (E_RNA) where: Base-Base interactions energy: -490.465 where: short stacking energy: -216.334 Base-Backbone interact. energy: 5.129 local terms energy: -227.535558 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -740.851474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.851474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.451474 (E_RNA) where: Base-Base interactions energy: -468.236 where: short stacking energy: -220.740 Base-Backbone interact. energy: -1.765 local terms energy: -220.451008 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: -50.400 (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: 270 Temperature: 1.200000 Total energy: -610.063328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.063328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463328 (E_RNA) where: Base-Base interactions energy: -346.845 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.718 local terms energy: -213.900834 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -552.576447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.176447 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -137.690 Base-Backbone interact. energy: 2.437 local terms energy: -173.437429 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -460.742004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.742004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.342004 (E_RNA) where: Base-Base interactions energy: -225.821 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.074 local terms energy: -184.446092 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -411.634212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.634212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.034212 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -92.396 Base-Backbone interact. energy: 1.705 local terms energy: -172.238448 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -984.996715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.996715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.596715 (E_RNA) where: Base-Base interactions energy: -623.902 where: short stacking energy: -287.407 Base-Backbone interact. energy: -0.239 local terms energy: -310.455224 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: -50.400 (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: 271 Temperature: 0.950000 Total energy: -930.241338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.241338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.841338 (E_RNA) where: Base-Base interactions energy: -583.059 where: short stacking energy: -280.791 Base-Backbone interact. energy: -0.774 local terms energy: -296.008250 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -902.721631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.721631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.321631 (E_RNA) where: Base-Base interactions energy: -577.728 where: short stacking energy: -258.269 Base-Backbone interact. energy: -0.143 local terms energy: -274.451090 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -839.745420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.745420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.345420 (E_RNA) where: Base-Base interactions energy: -533.634 where: short stacking energy: -239.021 Base-Backbone interact. energy: 0.467 local terms energy: -256.178606 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -73.624 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -779.887873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.887873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.487873 (E_RNA) where: Base-Base interactions energy: -475.106 where: short stacking energy: -217.110 Base-Backbone interact. energy: 2.149 local terms energy: -256.531148 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -696.517063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.517063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.917063 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -199.740 Base-Backbone interact. energy: 0.852 local terms energy: -212.439033 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -595.966667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.366667 (E_RNA) where: Base-Base interactions energy: -337.606 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.289 local terms energy: -209.471626 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -562.863995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063995 (E_RNA) where: Base-Base interactions energy: -316.299 where: short stacking energy: -146.998 Base-Backbone interact. energy: -4.531 local terms energy: -195.234583 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -475.284885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.284885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.684885 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -118.083 Base-Backbone interact. energy: 1.498 local terms energy: -169.008032 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -430.998651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.998651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.598651 (E_RNA) where: Base-Base interactions energy: -214.022 where: short stacking energy: -87.679 Base-Backbone interact. energy: -1.286 local terms energy: -165.290625 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -962.041007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.041007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.441007 (E_RNA) where: Base-Base interactions energy: -612.437 where: short stacking energy: -284.599 Base-Backbone interact. energy: -1.316 local terms energy: -299.687665 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: -48.600 (S_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: 272 Temperature: 0.950000 Total energy: -924.706924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.706924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.306924 (E_RNA) where: Base-Base interactions energy: -569.257 where: short stacking energy: -262.431 Base-Backbone interact. energy: -0.538 local terms energy: -304.511218 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -871.499912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.499912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.099912 (E_RNA) where: Base-Base interactions energy: -551.391 where: short stacking energy: -241.336 Base-Backbone interact. energy: -0.399 local terms energy: -269.309980 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -856.904175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.904175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.504175 (E_RNA) where: Base-Base interactions energy: -553.784 where: short stacking energy: -249.190 Base-Backbone interact. energy: -1.515 local terms energy: -251.204338 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -782.561706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.561706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.161706 (E_RNA) where: Base-Base interactions energy: -471.354 where: short stacking energy: -219.828 Base-Backbone interact. energy: -0.592 local terms energy: -260.215460 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -733.494747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.494747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.694747 (E_RNA) where: Base-Base interactions energy: -455.540 where: short stacking energy: -215.633 Base-Backbone interact. energy: 0.459 local terms energy: -231.613449 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -567.398307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.998307 (E_RNA) where: Base-Base interactions energy: -325.457 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.676 local terms energy: -190.865207 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: -50.400 (S_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: 272 Temperature: 1.250000 Total energy: -570.337796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.337796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937796 (E_RNA) where: Base-Base interactions energy: -327.574 where: short stacking energy: -157.087 Base-Backbone interact. energy: -1.880 local terms energy: -190.484193 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -459.993555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.993555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.993555 (E_RNA) where: Base-Base interactions energy: -247.266 where: short stacking energy: -109.727 Base-Backbone interact. energy: 1.647 local terms energy: -169.373910 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -445.902146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.902146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.102146 (E_RNA) where: Base-Base interactions energy: -220.099 where: short stacking energy: -104.900 Base-Backbone interact. energy: -0.647 local terms energy: -178.356805 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -967.887524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.887524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.487524 (E_RNA) where: Base-Base interactions energy: -614.404 where: short stacking energy: -274.117 Base-Backbone interact. energy: -2.220 local terms energy: -300.863852 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -86.910 Dist. restrs. and SS energy: -50.400 (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: 273 Temperature: 0.950000 Total energy: -935.643133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.643133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.243133 (E_RNA) where: Base-Base interactions energy: -599.783 where: short stacking energy: -279.743 Base-Backbone interact. energy: -0.064 local terms energy: -285.396062 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -84.628 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -887.660987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.660987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.060987 (E_RNA) where: Base-Base interactions energy: -548.650 where: short stacking energy: -249.446 Base-Backbone interact. energy: -0.136 local terms energy: -290.275504 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -73.868 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -901.486418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.486418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.686418 (E_RNA) where: Base-Base interactions energy: -566.640 where: short stacking energy: -261.010 Base-Backbone interact. energy: -0.452 local terms energy: -287.594259 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -75.749 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -813.528697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.528697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.928697 (E_RNA) where: Base-Base interactions energy: -504.989 where: short stacking energy: -221.512 Base-Backbone interact. energy: -1.161 local terms energy: -258.778730 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -63.107 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -767.007128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.007128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.407128 (E_RNA) where: Base-Base interactions energy: -482.724 where: short stacking energy: -210.824 Base-Backbone interact. energy: -1.054 local terms energy: -234.629459 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -599.328404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.728404 (E_RNA) where: Base-Base interactions energy: -343.449 where: short stacking energy: -151.337 Base-Backbone interact. energy: 2.308 local terms energy: -209.587138 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -571.038001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.438001 (E_RNA) where: Base-Base interactions energy: -319.043 where: short stacking energy: -143.125 Base-Backbone interact. energy: -2.491 local terms energy: -200.903947 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -503.998931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.998931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.598931 (E_RNA) where: Base-Base interactions energy: -257.057 where: short stacking energy: -141.233 Base-Backbone interact. energy: -1.241 local terms energy: -195.300528 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -412.330016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.330016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.930016 (E_RNA) where: Base-Base interactions energy: -215.667 where: short stacking energy: -105.773 Base-Backbone interact. energy: -1.192 local terms energy: -145.070663 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -979.976213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.976213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.576213 (E_RNA) where: Base-Base interactions energy: -627.607 where: short stacking energy: -277.875 Base-Backbone interact. energy: -0.482 local terms energy: -301.487423 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -85.235 Dist. restrs. and SS energy: -50.400 (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: 274 Temperature: 0.950000 Total energy: -915.787006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.787006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.387006 (E_RNA) where: Base-Base interactions energy: -585.758 where: short stacking energy: -262.924 Base-Backbone interact. energy: 0.146 local terms energy: -279.774542 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -921.204384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.204384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.804384 (E_RNA) where: Base-Base interactions energy: -582.239 where: short stacking energy: -261.714 Base-Backbone interact. energy: -1.179 local terms energy: -287.386573 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -81.234 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -851.932148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.932148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.332148 (E_RNA) where: Base-Base interactions energy: -551.139 where: short stacking energy: -231.744 Base-Backbone interact. energy: -0.370 local terms energy: -251.823098 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -781.830879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.830879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.230879 (E_RNA) where: Base-Base interactions energy: -496.274 where: short stacking energy: -217.921 Base-Backbone interact. energy: -0.905 local terms energy: -236.052222 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -787.415366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.415366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.815366 (E_RNA) where: Base-Base interactions energy: -509.515 where: short stacking energy: -212.062 Base-Backbone interact. energy: 3.450 local terms energy: -232.750743 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -573.908653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.908653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.308653 (E_RNA) where: Base-Base interactions energy: -345.400 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.668 local terms energy: -179.239848 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -596.347081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.747081 (E_RNA) where: Base-Base interactions energy: -344.245 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.391 local terms energy: -203.110891 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -445.707705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.707705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.907705 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -107.017 Base-Backbone interact. energy: 0.434 local terms energy: -171.122809 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -426.724742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.724742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124742 (E_RNA) where: Base-Base interactions energy: -205.279 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.989 local terms energy: -171.856505 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -974.630719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.630719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.230719 (E_RNA) where: Base-Base interactions energy: -614.073 where: short stacking energy: -275.446 Base-Backbone interact. energy: -0.252 local terms energy: -309.904809 where: bonds (distance) C4'-P energy: -62.346 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -86.837 Dist. restrs. and SS energy: -50.400 (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: 275 Temperature: 0.950000 Total energy: -907.322126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.322126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.922126 (E_RNA) where: Base-Base interactions energy: -559.471 where: short stacking energy: -251.996 Base-Backbone interact. energy: -0.947 local terms energy: -296.504283 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -65.201 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -907.993049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.993049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.593049 (E_RNA) where: Base-Base interactions energy: -573.900 where: short stacking energy: -256.961 Base-Backbone interact. energy: 0.734 local terms energy: -284.427086 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -75.974 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -877.133022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.133022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.533022 (E_RNA) where: Base-Base interactions energy: -564.579 where: short stacking energy: -253.911 Base-Backbone interact. energy: -0.108 local terms energy: -263.845330 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -774.572203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.572203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.172203 (E_RNA) where: Base-Base interactions energy: -482.125 where: short stacking energy: -216.778 Base-Backbone interact. energy: 3.798 local terms energy: -245.844711 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -794.729251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.729251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.329251 (E_RNA) where: Base-Base interactions energy: -498.037 where: short stacking energy: -245.958 Base-Backbone interact. energy: -0.475 local terms energy: -245.816773 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: -50.400 (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: 275 Temperature: 1.200000 Total energy: -624.440392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.440392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040392 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -148.745 Base-Backbone interact. energy: 0.340 local terms energy: -200.946072 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -564.386213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.986213 (E_RNA) where: Base-Base interactions energy: -317.661 where: short stacking energy: -149.383 Base-Backbone interact. energy: -3.063 local terms energy: -193.262749 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -436.882984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.882984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.482984 (E_RNA) where: Base-Base interactions energy: -217.797 where: short stacking energy: -117.194 Base-Backbone interact. energy: 0.295 local terms energy: -168.981226 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -448.931454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.931454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.331454 (E_RNA) where: Base-Base interactions energy: -200.434 where: short stacking energy: -110.338 Base-Backbone interact. energy: 0.933 local terms energy: -200.830423 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -969.137021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.137021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.737021 (E_RNA) where: Base-Base interactions energy: -621.211 where: short stacking energy: -270.655 Base-Backbone interact. energy: -0.100 local terms energy: -297.425765 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -88.084 Dist. restrs. and SS energy: -50.400 (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: 276 Temperature: 0.950000 Total energy: -906.552407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.552407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.152407 (E_RNA) where: Base-Base interactions energy: -568.568 where: short stacking energy: -256.020 Base-Backbone interact. energy: -0.519 local terms energy: -287.065077 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -75.823 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -909.467749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.467749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.067749 (E_RNA) where: Base-Base interactions energy: -582.410 where: short stacking energy: -256.118 Base-Backbone interact. energy: -0.539 local terms energy: -276.119465 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -882.536218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.536218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.136218 (E_RNA) where: Base-Base interactions energy: -564.503 where: short stacking energy: -251.064 Base-Backbone interact. energy: -0.647 local terms energy: -266.986287 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -831.246449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.246449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.846449 (E_RNA) where: Base-Base interactions energy: -527.307 where: short stacking energy: -235.385 Base-Backbone interact. energy: -1.126 local terms energy: -252.413397 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -747.004414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.004414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.604414 (E_RNA) where: Base-Base interactions energy: -482.698 where: short stacking energy: -203.115 Base-Backbone interact. energy: -1.741 local terms energy: -212.165844 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -50.400 (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: 276 Temperature: 1.200000 Total energy: -626.920299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.920299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320299 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.728 local terms energy: -204.383471 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -581.360716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.360716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960716 (E_RNA) where: Base-Base interactions energy: -340.437 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.976 local terms energy: -189.547666 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -452.188977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.188977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.388977 (E_RNA) where: Base-Base interactions energy: -235.290 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.852 local terms energy: -169.246963 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -424.579533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.579533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.179533 (E_RNA) where: Base-Base interactions energy: -199.682 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.867 local terms energy: -173.630036 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -987.640319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.640319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.240319 (E_RNA) where: Base-Base interactions energy: -640.601 where: short stacking energy: -298.936 Base-Backbone interact. energy: 0.887 local terms energy: -297.526310 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -87.960 Dist. restrs. and SS energy: -50.400 (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: 277 Temperature: 0.950000 Total energy: -918.942209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.942209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.542209 (E_RNA) where: Base-Base interactions energy: -582.678 where: short stacking energy: -249.837 Base-Backbone interact. energy: -1.501 local terms energy: -284.363127 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -885.865977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.865977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.465977 (E_RNA) where: Base-Base interactions energy: -572.546 where: short stacking energy: -257.989 Base-Backbone interact. energy: -0.290 local terms energy: -262.630003 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -888.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.144100 (E_RNA) where: Base-Base interactions energy: -559.470 where: short stacking energy: -246.043 Base-Backbone interact. energy: -0.656 local terms energy: -278.017936 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -843.416742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.416742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.016742 (E_RNA) where: Base-Base interactions energy: -544.789 where: short stacking energy: -244.434 Base-Backbone interact. energy: 1.742 local terms energy: -249.969987 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -747.862837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.862837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.262837 (E_RNA) where: Base-Base interactions energy: -455.540 where: short stacking energy: -183.353 Base-Backbone interact. energy: -1.403 local terms energy: -242.318985 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -646.833290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.833290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.433290 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.559 local terms energy: -222.049690 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -609.210596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.210596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.210596 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -168.657 Base-Backbone interact. energy: -1.623 local terms energy: -179.972682 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -453.322098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.322098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.722098 (E_RNA) where: Base-Base interactions energy: -234.779 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.478 local terms energy: -169.465370 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -437.434094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.434094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.834094 (E_RNA) where: Base-Base interactions energy: -209.417 where: short stacking energy: -130.720 Base-Backbone interact. energy: 1.884 local terms energy: -181.301005 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -938.343416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.343416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.943416 (E_RNA) where: Base-Base interactions energy: -597.824 where: short stacking energy: -268.951 Base-Backbone interact. energy: -0.455 local terms energy: -289.664912 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -76.589 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -956.094184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.094184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.694184 (E_RNA) where: Base-Base interactions energy: -632.034 where: short stacking energy: -283.393 Base-Backbone interact. energy: -0.047 local terms energy: -273.613291 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -87.122 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -904.519496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.519496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.119496 (E_RNA) where: Base-Base interactions energy: -572.826 where: short stacking energy: -247.928 Base-Backbone interact. energy: 0.393 local terms energy: -281.685944 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -863.505866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.505866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.105866 (E_RNA) where: Base-Base interactions energy: -556.253 where: short stacking energy: -241.258 Base-Backbone interact. energy: -1.755 local terms energy: -255.097766 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -67.979 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -826.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.054845 (E_RNA) where: Base-Base interactions energy: -528.682 where: short stacking energy: -237.638 Base-Backbone interact. energy: 1.047 local terms energy: -248.420304 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -761.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.624525 (E_RNA) where: Base-Base interactions energy: -481.911 where: short stacking energy: -215.049 Base-Backbone interact. energy: -2.637 local terms energy: -226.077309 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: -50.400 (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: 278 Temperature: 1.200000 Total energy: -640.819217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.819217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.019217 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -156.079 Base-Backbone interact. energy: -3.631 local terms energy: -208.559041 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -594.187807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787807 (E_RNA) where: Base-Base interactions energy: -344.479 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.842 local terms energy: -198.466584 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -437.217940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.217940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.817940 (E_RNA) where: Base-Base interactions energy: -185.967 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.691 local terms energy: -200.160119 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -444.102394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.102394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.102394 (E_RNA) where: Base-Base interactions energy: -207.687 where: short stacking energy: -104.827 Base-Backbone interact. energy: 1.790 local terms energy: -193.205320 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: -45.000 (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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -929.298542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.298542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.898542 (E_RNA) where: Base-Base interactions energy: -589.883 where: short stacking energy: -273.029 Base-Backbone interact. energy: 0.330 local terms energy: -289.345345 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -944.054927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.054927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.654927 (E_RNA) where: Base-Base interactions energy: -607.871 where: short stacking energy: -258.121 Base-Backbone interact. energy: -1.041 local terms energy: -284.742347 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -79.477 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -914.425119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.425119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.025119 (E_RNA) where: Base-Base interactions energy: -575.990 where: short stacking energy: -271.105 Base-Backbone interact. energy: -0.304 local terms energy: -287.730727 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -866.598091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.598091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.198091 (E_RNA) where: Base-Base interactions energy: -544.482 where: short stacking energy: -236.360 Base-Backbone interact. energy: -0.834 local terms energy: -270.881966 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -848.177647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.177647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.777647 (E_RNA) where: Base-Base interactions energy: -540.773 where: short stacking energy: -240.544 Base-Backbone interact. energy: -2.768 local terms energy: -254.236262 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -754.215361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.215361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.815361 (E_RNA) where: Base-Base interactions energy: -470.035 where: short stacking energy: -206.576 Base-Backbone interact. energy: -2.354 local terms energy: -231.426883 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: -50.400 (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: 279 Temperature: 1.200000 Total energy: -641.034787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.034787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634787 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -164.965 Base-Backbone interact. energy: -1.343 local terms energy: -203.205831 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -602.025001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.025001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625001 (E_RNA) where: Base-Base interactions energy: -333.109 where: short stacking energy: -153.134 Base-Backbone interact. energy: -1.982 local terms energy: -216.533458 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -442.590633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.590633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.190633 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.564 local terms energy: -177.735102 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -412.334410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.334410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.934410 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -99.163 Base-Backbone interact. energy: 1.790 local terms energy: -160.574058 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -962.126105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.126105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.726105 (E_RNA) where: Base-Base interactions energy: -608.509 where: short stacking energy: -270.498 Base-Backbone interact. energy: -0.151 local terms energy: -303.066819 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -86.906 Dist. restrs. and SS energy: -50.400 (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: 280 Temperature: 0.950000 Total energy: -925.331844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.331844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.931844 (E_RNA) where: Base-Base interactions energy: -581.869 where: short stacking energy: -260.347 Base-Backbone interact. energy: -0.259 local terms energy: -292.804436 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -78.975 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -912.717449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.717449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.317449 (E_RNA) where: Base-Base interactions energy: -578.090 where: short stacking energy: -253.345 Base-Backbone interact. energy: -1.623 local terms energy: -282.604483 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -81.343 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -889.455497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.455497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.055497 (E_RNA) where: Base-Base interactions energy: -564.956 where: short stacking energy: -248.366 Base-Backbone interact. energy: -0.238 local terms energy: -273.861761 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -871.746374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.746374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.346374 (E_RNA) where: Base-Base interactions energy: -546.531 where: short stacking energy: -244.294 Base-Backbone interact. energy: -0.205 local terms energy: -274.610254 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -717.531677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.531677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.931677 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -199.497 Base-Backbone interact. energy: -1.107 local terms energy: -225.215140 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -621.613567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.613567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213567 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -134.281 Base-Backbone interact. energy: 0.256 local terms energy: -210.378243 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: -50.400 (S_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: 280 Temperature: 1.250000 Total energy: -602.965050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165050 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.765 local terms energy: -190.645963 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -446.286744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.286744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.886744 (E_RNA) where: Base-Base interactions energy: -217.127 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.561 local terms energy: -178.198762 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -416.089960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.089960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.489960 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -104.585 Base-Backbone interact. energy: 0.260 local terms energy: -172.448193 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -951.650457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.650457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.250457 (E_RNA) where: Base-Base interactions energy: -612.845 where: short stacking energy: -263.095 Base-Backbone interact. energy: -0.023 local terms energy: -288.382434 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -80.966 Dist. restrs. and SS energy: -50.400 (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: 281 Temperature: 0.950000 Total energy: -933.282228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.282228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.882228 (E_RNA) where: Base-Base interactions energy: -614.108 where: short stacking energy: -284.408 Base-Backbone interact. energy: -1.249 local terms energy: -267.525663 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -83.325 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -903.530524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.530524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.130524 (E_RNA) where: Base-Base interactions energy: -572.514 where: short stacking energy: -245.389 Base-Backbone interact. energy: -1.200 local terms energy: -279.416865 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -70.031 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -884.403792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.403792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.003792 (E_RNA) where: Base-Base interactions energy: -562.685 where: short stacking energy: -252.982 Base-Backbone interact. energy: 0.179 local terms energy: -271.496973 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -859.903600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.903600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.303600 (E_RNA) where: Base-Base interactions energy: -553.200 where: short stacking energy: -248.897 Base-Backbone interact. energy: 0.086 local terms energy: -258.189328 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -765.177122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.177122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.577122 (E_RNA) where: Base-Base interactions energy: -471.508 where: short stacking energy: -187.095 Base-Backbone interact. energy: -0.210 local terms energy: -244.859192 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -668.882578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.882578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.482578 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.823 local terms energy: -208.174051 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: -50.400 (S_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: 281 Temperature: 1.250000 Total energy: -603.647873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.247873 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -160.513 Base-Backbone interact. energy: 0.900 local terms energy: -195.015871 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -443.245781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.245781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.645781 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -129.810 Base-Backbone interact. energy: -1.533 local terms energy: -174.033137 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -423.518369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.518369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.118369 (E_RNA) where: Base-Base interactions energy: -236.678 where: short stacking energy: -111.070 Base-Backbone interact. energy: 0.025 local terms energy: -136.465075 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -964.750438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.750438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.150438 (E_RNA) where: Base-Base interactions energy: -614.732 where: short stacking energy: -265.343 Base-Backbone interact. energy: -0.308 local terms energy: -301.111191 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -82.710 Dist. restrs. and SS energy: -48.600 (S_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: 282 Temperature: 0.950000 Total energy: -927.249175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.249175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.649175 (E_RNA) where: Base-Base interactions energy: -579.086 where: short stacking energy: -264.451 Base-Backbone interact. energy: 0.312 local terms energy: -299.874960 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -81.272 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -905.131045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.131045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.531045 (E_RNA) where: Base-Base interactions energy: -585.865 where: short stacking energy: -248.901 Base-Backbone interact. energy: -0.647 local terms energy: -270.019457 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -67.692 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -874.016099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.016099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.416099 (E_RNA) where: Base-Base interactions energy: -545.809 where: short stacking energy: -259.549 Base-Backbone interact. energy: 1.179 local terms energy: -280.786191 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -80.047 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -832.064744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.064744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.664744 (E_RNA) where: Base-Base interactions energy: -527.998 where: short stacking energy: -245.356 Base-Backbone interact. energy: -0.154 local terms energy: -253.512350 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -754.867014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.867014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.267014 (E_RNA) where: Base-Base interactions energy: -477.519 where: short stacking energy: -190.981 Base-Backbone interact. energy: 0.554 local terms energy: -229.301796 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -647.690825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.690825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290825 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -167.508 Base-Backbone interact. energy: -1.595 local terms energy: -188.990938 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: -50.400 (S_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: 282 Temperature: 1.250000 Total energy: -600.772007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.372007 (E_RNA) where: Base-Base interactions energy: -341.981 where: short stacking energy: -152.124 Base-Backbone interact. energy: -2.068 local terms energy: -206.322559 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -451.152686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.152686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.552686 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -128.223 Base-Backbone interact. energy: 0.491 local terms energy: -182.232865 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -422.047486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.047486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.647486 (E_RNA) where: Base-Base interactions energy: -223.351 where: short stacking energy: -116.158 Base-Backbone interact. energy: -1.691 local terms energy: -146.605441 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -969.837106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.837106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.437106 (E_RNA) where: Base-Base interactions energy: -613.498 where: short stacking energy: -280.085 Base-Backbone interact. energy: -0.055 local terms energy: -305.884402 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -86.826 Dist. restrs. and SS energy: -50.400 (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: 283 Temperature: 0.950000 Total energy: -932.805519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.805519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.405519 (E_RNA) where: Base-Base interactions energy: -594.470 where: short stacking energy: -265.379 Base-Backbone interact. energy: 0.089 local terms energy: -288.024490 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -83.646 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -890.120601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.120601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.720601 (E_RNA) where: Base-Base interactions energy: -561.385 where: short stacking energy: -237.848 Base-Backbone interact. energy: 2.239 local terms energy: -280.573985 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -878.877752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.877752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.277752 (E_RNA) where: Base-Base interactions energy: -550.266 where: short stacking energy: -249.001 Base-Backbone interact. energy: -0.458 local terms energy: -279.553908 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -837.778133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.778133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.378133 (E_RNA) where: Base-Base interactions energy: -528.320 where: short stacking energy: -220.802 Base-Backbone interact. energy: -0.099 local terms energy: -258.958935 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -740.126238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.126238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.526238 (E_RNA) where: Base-Base interactions energy: -458.010 where: short stacking energy: -183.150 Base-Backbone interact. energy: -1.473 local terms energy: -232.042892 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -609.773758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373758 (E_RNA) where: Base-Base interactions energy: -345.355 where: short stacking energy: -154.331 Base-Backbone interact. energy: -2.039 local terms energy: -211.980173 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: -50.400 (S_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: 283 Temperature: 1.250000 Total energy: -542.514165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.514165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.514165 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -127.679 Base-Backbone interact. energy: 0.057 local terms energy: -173.139279 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: -45.000 (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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -438.122259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.122259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.722259 (E_RNA) where: Base-Base interactions energy: -225.090 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.167 local terms energy: -162.465765 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -439.423826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823826 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -98.479 Base-Backbone interact. energy: -1.637 local terms energy: -172.789241 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -959.417248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.417248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.017248 (E_RNA) where: Base-Base interactions energy: -624.348 where: short stacking energy: -282.214 Base-Backbone interact. energy: -0.877 local terms energy: -283.791694 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -942.823029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.823029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.423029 (E_RNA) where: Base-Base interactions energy: -585.582 where: short stacking energy: -262.219 Base-Backbone interact. energy: 0.185 local terms energy: -307.026640 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -87.281 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -881.449021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.449021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.049021 (E_RNA) where: Base-Base interactions energy: -564.845 where: short stacking energy: -233.788 Base-Backbone interact. energy: -0.001 local terms energy: -266.202729 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -868.387877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.387877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.987877 (E_RNA) where: Base-Base interactions energy: -550.963 where: short stacking energy: -249.262 Base-Backbone interact. energy: -0.693 local terms energy: -266.331302 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -805.511511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.511511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.911511 (E_RNA) where: Base-Base interactions energy: -510.404 where: short stacking energy: -209.693 Base-Backbone interact. energy: 1.448 local terms energy: -247.956109 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -740.249735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.249735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.849735 (E_RNA) where: Base-Base interactions energy: -454.693 where: short stacking energy: -205.919 Base-Backbone interact. energy: 1.678 local terms energy: -236.835561 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -644.054973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.054973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454973 (E_RNA) where: Base-Base interactions energy: -362.436 where: short stacking energy: -181.199 Base-Backbone interact. energy: -2.380 local terms energy: -230.638906 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -582.611215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.611215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.211215 (E_RNA) where: Base-Base interactions energy: -341.397 where: short stacking energy: -155.255 Base-Backbone interact. energy: 3.433 local terms energy: -194.246750 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -475.786203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.786203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.386203 (E_RNA) where: Base-Base interactions energy: -233.499 where: short stacking energy: -114.605 Base-Backbone interact. energy: -1.325 local terms energy: -190.562264 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -448.440974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.040974 (E_RNA) where: Base-Base interactions energy: -206.935 where: short stacking energy: -116.469 Base-Backbone interact. energy: -0.851 local terms energy: -190.255784 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -950.140738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.140738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.740738 (E_RNA) where: Base-Base interactions energy: -604.396 where: short stacking energy: -271.792 Base-Backbone interact. energy: -0.150 local terms energy: -295.194201 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -86.762 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -941.982976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.982976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.382976 (E_RNA) where: Base-Base interactions energy: -589.177 where: short stacking energy: -281.759 Base-Backbone interact. energy: 0.968 local terms energy: -305.173603 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -886.037480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.037480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.637480 (E_RNA) where: Base-Base interactions energy: -559.084 where: short stacking energy: -257.888 Base-Backbone interact. energy: -0.334 local terms energy: -276.219408 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -80.248 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -869.934265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.934265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.534265 (E_RNA) where: Base-Base interactions energy: -547.934 where: short stacking energy: -237.137 Base-Backbone interact. energy: 0.884 local terms energy: -272.484022 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -815.846457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.846457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.246457 (E_RNA) where: Base-Base interactions energy: -537.494 where: short stacking energy: -217.782 Base-Backbone interact. energy: -0.938 local terms energy: -228.815002 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -753.492626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.492626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.092626 (E_RNA) where: Base-Base interactions energy: -452.149 where: short stacking energy: -192.915 Base-Backbone interact. energy: -0.288 local terms energy: -250.656083 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -616.267632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.267632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867632 (E_RNA) where: Base-Base interactions energy: -358.271 where: short stacking energy: -157.760 Base-Backbone interact. energy: -1.230 local terms energy: -206.366912 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: -50.400 (S_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: 285 Temperature: 1.250000 Total energy: -597.259677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.859677 (E_RNA) where: Base-Base interactions energy: -349.367 where: short stacking energy: -159.479 Base-Backbone interact. energy: 0.455 local terms energy: -197.947528 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -510.215792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815792 (E_RNA) where: Base-Base interactions energy: -279.175 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.460 local terms energy: -180.181266 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -436.443315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.443315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.043315 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -128.213 Base-Backbone interact. energy: 0.727 local terms energy: -167.951218 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -968.292604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.292604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.892604 (E_RNA) where: Base-Base interactions energy: -593.938 where: short stacking energy: -291.856 Base-Backbone interact. energy: 0.592 local terms energy: -324.547037 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -92.649 Dist. restrs. and SS energy: -50.400 (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: 286 Temperature: 0.950000 Total energy: -967.410544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.410544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.010544 (E_RNA) where: Base-Base interactions energy: -625.706 where: short stacking energy: -276.773 Base-Backbone interact. energy: -0.489 local terms energy: -290.815591 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -85.214 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -914.361186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.361186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.961186 (E_RNA) where: Base-Base interactions energy: -572.738 where: short stacking energy: -262.905 Base-Backbone interact. energy: -0.803 local terms energy: -290.419682 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -77.109 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -865.864974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.864974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.264974 (E_RNA) where: Base-Base interactions energy: -553.984 where: short stacking energy: -239.714 Base-Backbone interact. energy: -0.665 local terms energy: -262.615727 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -752.049160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.049160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.649160 (E_RNA) where: Base-Base interactions energy: -472.186 where: short stacking energy: -191.427 Base-Backbone interact. energy: -0.699 local terms energy: -228.765037 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -754.526939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.126939 (E_RNA) where: Base-Base interactions energy: -464.999 where: short stacking energy: -204.830 Base-Backbone interact. energy: 0.335 local terms energy: -239.462617 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -601.443234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.043234 (E_RNA) where: Base-Base interactions energy: -357.829 where: short stacking energy: -165.894 Base-Backbone interact. energy: 1.744 local terms energy: -194.958269 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: -50.400 (S_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: -616.837620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.837620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437620 (E_RNA) where: Base-Base interactions energy: -361.289 where: short stacking energy: -147.114 Base-Backbone interact. energy: 0.774 local terms energy: -205.923489 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -457.962662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.962662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.562662 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.313 local terms energy: -166.036513 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -475.061483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.061483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.461483 (E_RNA) where: Base-Base interactions energy: -256.811 where: short stacking energy: -109.839 Base-Backbone interact. energy: 0.188 local terms energy: -169.838373 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -972.232878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.232878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.832878 (E_RNA) where: Base-Base interactions energy: -610.266 where: short stacking energy: -280.010 Base-Backbone interact. energy: -0.472 local terms energy: -311.094955 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -88.442 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -925.746318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.746318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.146318 (E_RNA) where: Base-Base interactions energy: -577.051 where: short stacking energy: -268.633 Base-Backbone interact. energy: -0.217 local terms energy: -299.878903 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -65.421 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -80.594 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -915.697916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.697916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.297916 (E_RNA) where: Base-Base interactions energy: -572.464 where: short stacking energy: -268.061 Base-Backbone interact. energy: -0.735 local terms energy: -292.098966 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -81.308 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -873.968954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.968954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.568954 (E_RNA) where: Base-Base interactions energy: -558.812 where: short stacking energy: -240.760 Base-Backbone interact. energy: -0.798 local terms energy: -263.958605 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -76.972 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -788.853176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.853176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.453176 (E_RNA) where: Base-Base interactions energy: -498.951 where: short stacking energy: -205.162 Base-Backbone interact. energy: -1.139 local terms energy: -238.363465 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -797.669303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.669303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.269303 (E_RNA) where: Base-Base interactions energy: -502.625 where: short stacking energy: -226.103 Base-Backbone interact. energy: -0.520 local terms energy: -244.125127 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -61.308 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -611.812719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.812719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.412719 (E_RNA) where: Base-Base interactions energy: -363.443 where: short stacking energy: -169.147 Base-Backbone interact. energy: -1.201 local terms energy: -196.769288 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: -50.400 (S_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: -628.047153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.047153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.647153 (E_RNA) where: Base-Base interactions energy: -369.211 where: short stacking energy: -183.088 Base-Backbone interact. energy: 0.130 local terms energy: -208.565827 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -453.035939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.035939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.435939 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -125.442 Base-Backbone interact. energy: 2.009 local terms energy: -170.356422 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -455.801210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.801210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.201210 (E_RNA) where: Base-Base interactions energy: -241.915 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.760 local terms energy: -164.526185 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -967.558673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.558673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.958673 (E_RNA) where: Base-Base interactions energy: -612.057 where: short stacking energy: -281.875 Base-Backbone interact. energy: -0.072 local terms energy: -306.829878 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: -48.600 (S_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: 288 Temperature: 0.950000 Total energy: -928.208327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.208327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.808327 (E_RNA) where: Base-Base interactions energy: -596.564 where: short stacking energy: -272.874 Base-Backbone interact. energy: -0.102 local terms energy: -281.143124 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -929.822757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.822757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.422757 (E_RNA) where: Base-Base interactions energy: -593.955 where: short stacking energy: -269.679 Base-Backbone interact. energy: -0.602 local terms energy: -284.865977 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -65.274 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -78.621 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -869.122068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.122068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.522068 (E_RNA) where: Base-Base interactions energy: -546.239 where: short stacking energy: -232.261 Base-Backbone interact. energy: -0.245 local terms energy: -274.038394 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -811.214555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.214555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.814555 (E_RNA) where: Base-Base interactions energy: -512.774 where: short stacking energy: -207.927 Base-Backbone interact. energy: -1.185 local terms energy: -246.855626 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -754.067881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.067881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.467881 (E_RNA) where: Base-Base interactions energy: -480.476 where: short stacking energy: -193.735 Base-Backbone interact. energy: -1.039 local terms energy: -223.952977 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -679.674127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.674127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.874127 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -172.111 Base-Backbone interact. energy: -2.016 local terms energy: -215.782363 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -583.300229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700229 (E_RNA) where: Base-Base interactions energy: -324.051 where: short stacking energy: -154.282 Base-Backbone interact. energy: -1.387 local terms energy: -209.262401 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -485.995946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.995946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.595946 (E_RNA) where: Base-Base interactions energy: -243.457 where: short stacking energy: -122.859 Base-Backbone interact. energy: -0.305 local terms energy: -191.834242 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -431.656334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.656334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.256334 (E_RNA) where: Base-Base interactions energy: -229.549 where: short stacking energy: -119.047 Base-Backbone interact. energy: 0.861 local terms energy: -152.568234 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -976.011412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.011412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.411412 (E_RNA) where: Base-Base interactions energy: -618.408 where: short stacking energy: -275.817 Base-Backbone interact. energy: -0.631 local terms energy: -308.372659 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -89.736 Dist. restrs. and SS energy: -48.600 (S_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: 289 Temperature: 0.950000 Total energy: -915.722463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.722463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.922463 (E_RNA) where: Base-Base interactions energy: -589.959 where: short stacking energy: -259.246 Base-Backbone interact. energy: -0.497 local terms energy: -278.466870 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -77.216 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -896.268926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.268926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.868926 (E_RNA) where: Base-Base interactions energy: -576.743 where: short stacking energy: -261.995 Base-Backbone interact. energy: -0.918 local terms energy: -268.207846 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -76.268 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -891.153043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.153043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.753043 (E_RNA) where: Base-Base interactions energy: -573.693 where: short stacking energy: -248.410 Base-Backbone interact. energy: -1.074 local terms energy: -265.985809 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -70.759 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -800.685724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.685724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.285724 (E_RNA) where: Base-Base interactions energy: -504.020 where: short stacking energy: -215.249 Base-Backbone interact. energy: -1.456 local terms energy: -244.809545 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -728.586121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.586121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.186121 (E_RNA) where: Base-Base interactions energy: -453.041 where: short stacking energy: -198.791 Base-Backbone interact. energy: 1.279 local terms energy: -226.424684 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -695.580956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.580956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.980956 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -181.206 Base-Backbone interact. energy: -2.564 local terms energy: -209.009894 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -577.012726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.012726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.612726 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -147.485 Base-Backbone interact. energy: -2.052 local terms energy: -197.752277 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -504.759316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.759316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.959316 (E_RNA) where: Base-Base interactions energy: -264.009 where: short stacking energy: -129.507 Base-Backbone interact. energy: 0.117 local terms energy: -194.067790 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -447.255222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.255222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.855222 (E_RNA) where: Base-Base interactions energy: -225.257 where: short stacking energy: -115.223 Base-Backbone interact. energy: 4.286 local terms energy: -175.884857 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -966.696833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.696833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.296833 (E_RNA) where: Base-Base interactions energy: -608.327 where: short stacking energy: -269.570 Base-Backbone interact. energy: 0.038 local terms energy: -308.007874 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -91.737 Dist. restrs. and SS energy: -50.400 (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: 290 Temperature: 0.950000 Total energy: -942.552922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.552922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.152922 (E_RNA) where: Base-Base interactions energy: -603.340 where: short stacking energy: -272.020 Base-Backbone interact. energy: -0.179 local terms energy: -288.633514 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -82.384 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -894.407635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.407635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.007635 (E_RNA) where: Base-Base interactions energy: -566.338 where: short stacking energy: -254.264 Base-Backbone interact. energy: -0.357 local terms energy: -277.312472 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -898.260297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.260297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.860297 (E_RNA) where: Base-Base interactions energy: -573.380 where: short stacking energy: -232.182 Base-Backbone interact. energy: -0.576 local terms energy: -273.904618 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -65.416 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -787.110118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.110118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.710118 (E_RNA) where: Base-Base interactions energy: -492.557 where: short stacking energy: -213.299 Base-Backbone interact. energy: -1.222 local terms energy: -242.931204 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -669.422031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.422031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.822031 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -190.653 Base-Backbone interact. energy: -1.615 local terms energy: -233.416722 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -721.030700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.030700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.630700 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -193.806 Base-Backbone interact. energy: -1.996 local terms energy: -246.935450 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -591.385384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785384 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -146.546 Base-Backbone interact. energy: -2.183 local terms energy: -192.063916 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -432.046711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.046711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.446711 (E_RNA) where: Base-Base interactions energy: -211.701 where: short stacking energy: -121.001 Base-Backbone interact. energy: 1.853 local terms energy: -173.597784 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -416.592459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.592459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.192459 (E_RNA) where: Base-Base interactions energy: -204.736 where: short stacking energy: -106.281 Base-Backbone interact. energy: -1.139 local terms energy: -160.317210 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -963.445921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.445921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.045921 (E_RNA) where: Base-Base interactions energy: -594.692 where: short stacking energy: -270.326 Base-Backbone interact. energy: -0.671 local terms energy: -317.682480 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -49.188 tors. eta vs tors. theta energy: -86.337 Dist. restrs. and SS energy: -50.400 (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: 291 Temperature: 0.950000 Total energy: -931.627645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.627645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.027645 (E_RNA) where: Base-Base interactions energy: -579.312 where: short stacking energy: -270.155 Base-Backbone interact. energy: 0.385 local terms energy: -304.101103 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -881.184522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.784522 (E_RNA) where: Base-Base interactions energy: -562.777 where: short stacking energy: -243.637 Base-Backbone interact. energy: 0.275 local terms energy: -268.282482 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -893.569974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.569974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.969974 (E_RNA) where: Base-Base interactions energy: -584.093 where: short stacking energy: -257.379 Base-Backbone interact. energy: -0.800 local terms energy: -260.076648 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -80.075 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -796.317968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.317968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.917968 (E_RNA) where: Base-Base interactions energy: -500.054 where: short stacking energy: -217.106 Base-Backbone interact. energy: -0.998 local terms energy: -244.865731 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -781.641159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.641159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.041159 (E_RNA) where: Base-Base interactions energy: -491.071 where: short stacking energy: -216.222 Base-Backbone interact. energy: -2.061 local terms energy: -239.908701 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -675.211703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.211703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.811703 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.809 local terms energy: -231.586340 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -574.758142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.358142 (E_RNA) where: Base-Base interactions energy: -318.095 where: short stacking energy: -153.523 Base-Backbone interact. energy: -1.804 local terms energy: -204.459653 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -426.963783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.963783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.363783 (E_RNA) where: Base-Base interactions energy: -213.139 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.668 local terms energy: -164.556367 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -422.904414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.904414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.304414 (E_RNA) where: Base-Base interactions energy: -200.403 where: short stacking energy: -97.263 Base-Backbone interact. energy: 3.273 local terms energy: -177.174962 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -972.859093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.859093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.459093 (E_RNA) where: Base-Base interactions energy: -627.057 where: short stacking energy: -280.746 Base-Backbone interact. energy: -2.109 local terms energy: -293.293128 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -90.563 Dist. restrs. and SS energy: -50.400 (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: 292 Temperature: 0.950000 Total energy: -960.485364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.485364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.085364 (E_RNA) where: Base-Base interactions energy: -610.891 where: short stacking energy: -280.916 Base-Backbone interact. energy: -1.436 local terms energy: -297.758270 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -84.490 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -895.541262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.541262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.941262 (E_RNA) where: Base-Base interactions energy: -575.593 where: short stacking energy: -239.342 Base-Backbone interact. energy: -0.062 local terms energy: -271.286256 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -891.815513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.815513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.415513 (E_RNA) where: Base-Base interactions energy: -570.540 where: short stacking energy: -250.402 Base-Backbone interact. energy: -0.879 local terms energy: -269.996498 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -76.835 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -800.491424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.491424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.091424 (E_RNA) where: Base-Base interactions energy: -499.043 where: short stacking energy: -229.394 Base-Backbone interact. energy: 1.029 local terms energy: -252.077532 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -747.845211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.845211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.445211 (E_RNA) where: Base-Base interactions energy: -486.790 where: short stacking energy: -213.938 Base-Backbone interact. energy: 3.321 local terms energy: -213.976807 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -588.127622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.127622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727622 (E_RNA) where: Base-Base interactions energy: -349.057 where: short stacking energy: -151.996 Base-Backbone interact. energy: 1.158 local terms energy: -189.829267 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: -50.400 (S_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: 292 Temperature: 1.250000 Total energy: -615.416158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.416158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616158 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.079 local terms energy: -210.655981 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -444.793797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.793797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.193797 (E_RNA) where: Base-Base interactions energy: -218.420 where: short stacking energy: -106.038 Base-Backbone interact. energy: 0.283 local terms energy: -178.056974 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -421.801536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.801536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.801536 (E_RNA) where: Base-Base interactions energy: -208.088 where: short stacking energy: -105.015 Base-Backbone interact. energy: 1.836 local terms energy: -170.549044 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: -45.000 (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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -962.353497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.353497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.953497 (E_RNA) where: Base-Base interactions energy: -627.049 where: short stacking energy: -272.919 Base-Backbone interact. energy: -0.768 local terms energy: -284.136846 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -50.400 (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: 293 Temperature: 0.950000 Total energy: -933.583857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.583857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.183857 (E_RNA) where: Base-Base interactions energy: -597.972 where: short stacking energy: -274.622 Base-Backbone interact. energy: -0.574 local terms energy: -284.637749 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -91.361 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -879.448592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.448592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.848592 (E_RNA) where: Base-Base interactions energy: -553.982 where: short stacking energy: -225.909 Base-Backbone interact. energy: 4.832 local terms energy: -281.699444 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -884.924457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.924457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.524457 (E_RNA) where: Base-Base interactions energy: -570.968 where: short stacking energy: -229.648 Base-Backbone interact. energy: 0.133 local terms energy: -263.689516 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -778.813989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.813989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.413989 (E_RNA) where: Base-Base interactions energy: -485.344 where: short stacking energy: -223.165 Base-Backbone interact. energy: -0.216 local terms energy: -242.854100 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -723.113842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.113842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.713842 (E_RNA) where: Base-Base interactions energy: -449.938 where: short stacking energy: -188.348 Base-Backbone interact. energy: -2.282 local terms energy: -220.494034 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -611.154105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754105 (E_RNA) where: Base-Base interactions energy: -347.244 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.308 local terms energy: -213.201760 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: -50.400 (S_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: 293 Temperature: 1.250000 Total energy: -610.668530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.668530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.268530 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -166.093 Base-Backbone interact. energy: -1.450 local terms energy: -193.279828 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -458.813310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.813310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.013310 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -134.185 Base-Backbone interact. energy: -1.544 local terms energy: -158.688546 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -413.734803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.734803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.334803 (E_RNA) where: Base-Base interactions energy: -192.004 where: short stacking energy: -105.866 Base-Backbone interact. energy: -1.195 local terms energy: -170.135849 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -944.133961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.133961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.733961 (E_RNA) where: Base-Base interactions energy: -610.837 where: short stacking energy: -272.433 Base-Backbone interact. energy: 0.147 local terms energy: -283.044113 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -82.717 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -936.546544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.546544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.946544 (E_RNA) where: Base-Base interactions energy: -600.921 where: short stacking energy: -262.593 Base-Backbone interact. energy: -0.586 local terms energy: -286.439523 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -857.950650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.950650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.150650 (E_RNA) where: Base-Base interactions energy: -544.018 where: short stacking energy: -243.359 Base-Backbone interact. energy: 1.626 local terms energy: -268.758800 where: bonds (distance) C4'-P energy: -54.134 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: -46.800 (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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -860.972848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.972848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.572848 (E_RNA) where: Base-Base interactions energy: -549.666 where: short stacking energy: -251.217 Base-Backbone interact. energy: 1.669 local terms energy: -262.575652 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -768.826351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.826351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.426351 (E_RNA) where: Base-Base interactions energy: -498.130 where: short stacking energy: -226.256 Base-Backbone interact. energy: 0.324 local terms energy: -220.620313 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -724.870698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.870698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.070698 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -190.142 Base-Backbone interact. energy: 1.036 local terms energy: -234.567559 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: -46.800 (S_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: 294 Temperature: 1.200000 Total energy: -634.514671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.514671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.114671 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -181.580 Base-Backbone interact. energy: 7.690 local terms energy: -217.601195 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -595.246187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.446187 (E_RNA) where: Base-Base interactions energy: -347.275 where: short stacking energy: -153.111 Base-Backbone interact. energy: -1.054 local terms energy: -200.117591 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -449.578574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.578574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.178574 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -114.956 Base-Backbone interact. energy: -1.274 local terms energy: -164.638813 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -429.027382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.027382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.227382 (E_RNA) where: Base-Base interactions energy: -220.397 where: short stacking energy: -116.871 Base-Backbone interact. energy: 1.197 local terms energy: -163.027691 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -949.582636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.582636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.182636 (E_RNA) where: Base-Base interactions energy: -607.601 where: short stacking energy: -263.029 Base-Backbone interact. energy: -0.389 local terms energy: -291.192460 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -941.454514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.454514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.054514 (E_RNA) where: Base-Base interactions energy: -606.726 where: short stacking energy: -275.165 Base-Backbone interact. energy: 0.088 local terms energy: -284.416653 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -887.078921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.078921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.678921 (E_RNA) where: Base-Base interactions energy: -548.568 where: short stacking energy: -248.728 Base-Backbone interact. energy: 0.607 local terms energy: -288.717860 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -79.099 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -821.848534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.848534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.448534 (E_RNA) where: Base-Base interactions energy: -507.252 where: short stacking energy: -231.335 Base-Backbone interact. energy: -1.992 local terms energy: -262.204588 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -770.072949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.072949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.672949 (E_RNA) where: Base-Base interactions energy: -486.455 where: short stacking energy: -214.433 Base-Backbone interact. energy: -1.372 local terms energy: -231.845525 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -707.773655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.773655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.373655 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -199.036 Base-Backbone interact. energy: -0.536 local terms energy: -231.112263 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: -50.400 (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: 295 Temperature: 1.200000 Total energy: -621.440412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.440412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.040412 (E_RNA) where: Base-Base interactions energy: -356.382 where: short stacking energy: -165.383 Base-Backbone interact. energy: -1.449 local terms energy: -213.208818 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -582.270362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.270362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870362 (E_RNA) where: Base-Base interactions energy: -333.386 where: short stacking energy: -151.430 Base-Backbone interact. energy: -1.657 local terms energy: -196.827714 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -423.647922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.647922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247922 (E_RNA) where: Base-Base interactions energy: -208.204 where: short stacking energy: -92.774 Base-Backbone interact. energy: 1.950 local terms energy: -166.994477 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -420.202812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.202812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.802812 (E_RNA) where: Base-Base interactions energy: -209.572 where: short stacking energy: -98.841 Base-Backbone interact. energy: 0.065 local terms energy: -160.295299 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -961.773675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.773675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.373675 (E_RNA) where: Base-Base interactions energy: -609.820 where: short stacking energy: -252.823 Base-Backbone interact. energy: -1.093 local terms energy: -300.460348 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -76.777 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -939.103184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.103184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.703184 (E_RNA) where: Base-Base interactions energy: -599.561 where: short stacking energy: -269.270 Base-Backbone interact. energy: 1.342 local terms energy: -290.485071 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -79.637 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -908.477276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.477276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.077276 (E_RNA) where: Base-Base interactions energy: -564.303 where: short stacking energy: -243.335 Base-Backbone interact. energy: -1.055 local terms energy: -292.720014 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -75.155 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -871.421571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.421571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.821571 (E_RNA) where: Base-Base interactions energy: -566.085 where: short stacking energy: -249.688 Base-Backbone interact. energy: 0.287 local terms energy: -257.023630 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -806.684277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.684277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.284277 (E_RNA) where: Base-Base interactions energy: -499.014 where: short stacking energy: -219.567 Base-Backbone interact. energy: -3.350 local terms energy: -253.920225 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -731.256929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.256929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.856929 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -205.436 Base-Backbone interact. energy: 0.063 local terms energy: -236.400731 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: -50.400 (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: 296 Temperature: 1.200000 Total energy: -642.196210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.196210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796210 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.407 local terms energy: -224.314495 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -573.487194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087194 (E_RNA) where: Base-Base interactions energy: -334.559 where: short stacking energy: -136.283 Base-Backbone interact. energy: -1.622 local terms energy: -186.907047 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -485.447222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.447222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.647222 (E_RNA) where: Base-Base interactions energy: -237.373 where: short stacking energy: -139.577 Base-Backbone interact. energy: -2.051 local terms energy: -199.222498 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -431.278919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.278919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.878919 (E_RNA) where: Base-Base interactions energy: -212.775 where: short stacking energy: -117.140 Base-Backbone interact. energy: -1.391 local terms energy: -166.713031 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -939.486121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.486121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.086121 (E_RNA) where: Base-Base interactions energy: -603.886 where: short stacking energy: -273.185 Base-Backbone interact. energy: -0.403 local terms energy: -284.796815 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -82.443 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -936.214381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.214381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.814381 (E_RNA) where: Base-Base interactions energy: -592.073 where: short stacking energy: -263.229 Base-Backbone interact. energy: -0.234 local terms energy: -293.507131 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -83.727 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -921.000468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.000468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.600468 (E_RNA) where: Base-Base interactions energy: -595.929 where: short stacking energy: -273.888 Base-Backbone interact. energy: -0.596 local terms energy: -274.075181 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -887.152277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.152277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.752277 (E_RNA) where: Base-Base interactions energy: -568.669 where: short stacking energy: -264.104 Base-Backbone interact. energy: -1.562 local terms energy: -266.521951 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -774.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.231418 (E_RNA) where: Base-Base interactions energy: -493.418 where: short stacking energy: -198.711 Base-Backbone interact. energy: -0.068 local terms energy: -232.744909 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -747.334968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.334968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.934968 (E_RNA) where: Base-Base interactions energy: -463.525 where: short stacking energy: -208.546 Base-Backbone interact. energy: -0.530 local terms energy: -232.879301 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: -50.400 (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: 297 Temperature: 1.200000 Total energy: -624.214912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.214912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814912 (E_RNA) where: Base-Base interactions energy: -362.433 where: short stacking energy: -156.006 Base-Backbone interact. energy: -2.422 local terms energy: -208.959000 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -535.482774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082774 (E_RNA) where: Base-Base interactions energy: -296.772 where: short stacking energy: -128.657 Base-Backbone interact. energy: -1.172 local terms energy: -187.138335 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -453.704010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.704010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.304010 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -112.369 Base-Backbone interact. energy: 0.531 local terms energy: -186.055359 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -429.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.770992 (E_RNA) where: Base-Base interactions energy: -206.365 where: short stacking energy: -109.126 Base-Backbone interact. energy: -1.283 local terms energy: -175.122749 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: -46.800 (S_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: 298 Temperature: 0.900000 Total energy: -941.288233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.288233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.888233 (E_RNA) where: Base-Base interactions energy: -608.844 where: short stacking energy: -267.081 Base-Backbone interact. energy: -0.954 local terms energy: -281.090104 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -72.664 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -955.690587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.690587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.290587 (E_RNA) where: Base-Base interactions energy: -613.139 where: short stacking energy: -266.605 Base-Backbone interact. energy: 0.130 local terms energy: -292.281352 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -81.201 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -914.856260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.856260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.256260 (E_RNA) where: Base-Base interactions energy: -575.279 where: short stacking energy: -258.040 Base-Backbone interact. energy: -0.625 local terms energy: -290.352386 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -82.320 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -888.009861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.009861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.609861 (E_RNA) where: Base-Base interactions energy: -562.829 where: short stacking energy: -243.916 Base-Backbone interact. energy: 1.882 local terms energy: -276.663477 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -78.609 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -768.061371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.061371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.661371 (E_RNA) where: Base-Base interactions energy: -475.684 where: short stacking energy: -219.634 Base-Backbone interact. energy: -0.601 local terms energy: -241.375717 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -786.721512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.721512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.321512 (E_RNA) where: Base-Base interactions energy: -487.098 where: short stacking energy: -231.943 Base-Backbone interact. energy: -1.834 local terms energy: -247.389327 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: -50.400 (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: 298 Temperature: 1.200000 Total energy: -650.174973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.174973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574973 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.903 local terms energy: -219.337446 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -562.621539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021539 (E_RNA) where: Base-Base interactions energy: -330.957 where: short stacking energy: -155.169 Base-Backbone interact. energy: -2.327 local terms energy: -180.737560 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -450.505854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.505854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.105854 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -117.783 Base-Backbone interact. energy: -2.215 local terms energy: -177.531760 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -424.198073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.198073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.598073 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.779 local terms energy: -165.164739 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -951.218496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.218496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.818496 (E_RNA) where: Base-Base interactions energy: -607.100 where: short stacking energy: -272.476 Base-Backbone interact. energy: -0.489 local terms energy: -293.230417 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -910.068258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.068258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.668258 (E_RNA) where: Base-Base interactions energy: -578.733 where: short stacking energy: -257.067 Base-Backbone interact. energy: -0.364 local terms energy: -280.571644 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -929.731110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.731110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.331110 (E_RNA) where: Base-Base interactions energy: -591.744 where: short stacking energy: -279.076 Base-Backbone interact. energy: 0.329 local terms energy: -287.916563 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -85.808 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -913.723751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.723751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.123751 (E_RNA) where: Base-Base interactions energy: -592.364 where: short stacking energy: -254.820 Base-Backbone interact. energy: -0.641 local terms energy: -272.118864 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -777.893902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.893902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.293902 (E_RNA) where: Base-Base interactions energy: -484.210 where: short stacking energy: -212.015 Base-Backbone interact. energy: -0.293 local terms energy: -244.790765 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -750.004394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.004394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.604394 (E_RNA) where: Base-Base interactions energy: -470.409 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.520 local terms energy: -228.675190 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: -50.400 (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: 299 Temperature: 1.200000 Total energy: -640.265583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.265583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665583 (E_RNA) where: Base-Base interactions energy: -383.315 where: short stacking energy: -168.212 Base-Backbone interact. energy: -1.178 local terms energy: -207.172817 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -541.004171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.004171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604171 (E_RNA) where: Base-Base interactions energy: -309.408 where: short stacking energy: -123.270 Base-Backbone interact. energy: -3.228 local terms energy: -177.967552 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -430.589774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.589774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.189774 (E_RNA) where: Base-Base interactions energy: -204.546 where: short stacking energy: -112.992 Base-Backbone interact. energy: 0.711 local terms energy: -176.354189 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -424.715680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.715680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.115680 (E_RNA) where: Base-Base interactions energy: -201.458 where: short stacking energy: -102.581 Base-Backbone interact. energy: 0.701 local terms energy: -175.359055 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -932.901873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.901873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.501873 (E_RNA) where: Base-Base interactions energy: -603.318 where: short stacking energy: -261.327 Base-Backbone interact. energy: -1.151 local terms energy: -278.032611 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: -50.400 (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: 300 Temperature: 0.950000 Total energy: -945.373412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.373412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.973412 (E_RNA) where: Base-Base interactions energy: -603.713 where: short stacking energy: -276.112 Base-Backbone interact. energy: -0.462 local terms energy: -290.797555 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -85.682 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -914.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.904547 (E_RNA) where: Base-Base interactions energy: -572.543 where: short stacking energy: -261.694 Base-Backbone interact. energy: -1.395 local terms energy: -291.966479 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -75.628 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -909.111849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.111849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.311849 (E_RNA) where: Base-Base interactions energy: -596.472 where: short stacking energy: -267.698 Base-Backbone interact. energy: 0.064 local terms energy: -265.903594 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -781.506737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.506737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.106737 (E_RNA) where: Base-Base interactions energy: -473.461 where: short stacking energy: -212.582 Base-Backbone interact. energy: -1.964 local terms energy: -255.682115 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -723.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.433516 (E_RNA) where: Base-Base interactions energy: -449.472 where: short stacking energy: -178.412 Base-Backbone interact. energy: -0.665 local terms energy: -223.296257 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: -50.400 (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: 300 Temperature: 1.200000 Total energy: -667.092449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.092449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.692449 (E_RNA) where: Base-Base interactions energy: -390.685 where: short stacking energy: -171.059 Base-Backbone interact. energy: 0.968 local terms energy: -226.975345 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -563.304053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704053 (E_RNA) where: Base-Base interactions energy: -329.360 where: short stacking energy: -161.340 Base-Backbone interact. energy: -1.425 local terms energy: -183.919513 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -439.125480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.125480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.725480 (E_RNA) where: Base-Base interactions energy: -205.775 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.791 local terms energy: -182.159348 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -401.930169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.930169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.130169 (E_RNA) where: Base-Base interactions energy: -183.578 where: short stacking energy: -90.254 Base-Backbone interact. energy: -0.965 local terms energy: -170.586860 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -946.242165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.242165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.842165 (E_RNA) where: Base-Base interactions energy: -593.993 where: short stacking energy: -269.265 Base-Backbone interact. energy: -0.560 local terms energy: -301.288685 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -81.250 Dist. restrs. and SS energy: -50.400 (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: 301 Temperature: 0.950000 Total energy: -946.777468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.777468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.377468 (E_RNA) where: Base-Base interactions energy: -612.046 where: short stacking energy: -282.397 Base-Backbone interact. energy: -0.919 local terms energy: -283.412480 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -89.907 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -919.936751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.936751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.336751 (E_RNA) where: Base-Base interactions energy: -576.776 where: short stacking energy: -260.240 Base-Backbone interact. energy: -0.290 local terms energy: -294.270863 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -78.728 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -907.182837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.182837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.782837 (E_RNA) where: Base-Base interactions energy: -578.981 where: short stacking energy: -256.422 Base-Backbone interact. energy: -1.142 local terms energy: -276.659232 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -77.373 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -764.094172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.094172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.494172 (E_RNA) where: Base-Base interactions energy: -481.973 where: short stacking energy: -211.475 Base-Backbone interact. energy: -1.171 local terms energy: -232.349630 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -725.808264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.808264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.208264 (E_RNA) where: Base-Base interactions energy: -455.129 where: short stacking energy: -196.466 Base-Backbone interact. energy: -2.182 local terms energy: -219.897205 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -659.672782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.672782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.272782 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.726 local terms energy: -223.086447 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -542.425409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.425409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025409 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.561 local terms energy: -170.769670 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -443.400413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.400413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.800413 (E_RNA) where: Base-Base interactions energy: -220.626 where: short stacking energy: -132.518 Base-Backbone interact. energy: -0.755 local terms energy: -173.418947 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -415.621294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.621294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.021294 (E_RNA) where: Base-Base interactions energy: -185.789 where: short stacking energy: -97.104 Base-Backbone interact. energy: -0.916 local terms energy: -180.316040 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -960.572382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.572382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.172382 (E_RNA) where: Base-Base interactions energy: -616.788 where: short stacking energy: -274.551 Base-Backbone interact. energy: 2.412 local terms energy: -295.795884 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -86.443 Dist. restrs. and SS energy: -50.400 (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: 302 Temperature: 0.950000 Total energy: -949.471686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.471686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.071686 (E_RNA) where: Base-Base interactions energy: -600.512 where: short stacking energy: -279.973 Base-Backbone interact. energy: 1.635 local terms energy: -300.195233 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -936.805010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.805010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.405010 (E_RNA) where: Base-Base interactions energy: -601.813 where: short stacking energy: -271.774 Base-Backbone interact. energy: -0.547 local terms energy: -284.044534 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -85.083 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -898.424056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.424056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.024056 (E_RNA) where: Base-Base interactions energy: -561.881 where: short stacking energy: -266.315 Base-Backbone interact. energy: -0.834 local terms energy: -285.308941 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -784.395851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.395851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.595851 (E_RNA) where: Base-Base interactions energy: -516.804 where: short stacking energy: -224.833 Base-Backbone interact. energy: -0.180 local terms energy: -220.611719 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -737.568088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.568088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.168088 (E_RNA) where: Base-Base interactions energy: -461.111 where: short stacking energy: -184.482 Base-Backbone interact. energy: -1.173 local terms energy: -224.884218 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: -50.400 (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: 302 Temperature: 1.200000 Total energy: -656.353430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.353430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753430 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -178.325 Base-Backbone interact. energy: -0.233 local terms energy: -208.783307 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -562.367811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.967811 (E_RNA) where: Base-Base interactions energy: -310.384 where: short stacking energy: -153.062 Base-Backbone interact. energy: -1.484 local terms energy: -200.099429 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -430.458988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.458988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.858988 (E_RNA) where: Base-Base interactions energy: -217.818 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.726 local terms energy: -163.315829 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -426.391336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.391336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991336 (E_RNA) where: Base-Base interactions energy: -204.117 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.235 local terms energy: -171.638407 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -961.851818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.851818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.451818 (E_RNA) where: Base-Base interactions energy: -622.980 where: short stacking energy: -267.113 Base-Backbone interact. energy: -1.281 local terms energy: -287.191526 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -81.691 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -960.704540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.704540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.304540 (E_RNA) where: Base-Base interactions energy: -605.559 where: short stacking energy: -278.630 Base-Backbone interact. energy: -0.734 local terms energy: -304.010739 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -51.477 tors. eta vs tors. theta energy: -82.691 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -912.437488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.437488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.037488 (E_RNA) where: Base-Base interactions energy: -590.408 where: short stacking energy: -265.712 Base-Backbone interact. energy: -0.375 local terms energy: -271.253838 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -82.659 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -899.323699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.323699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.923699 (E_RNA) where: Base-Base interactions energy: -578.976 where: short stacking energy: -250.423 Base-Backbone interact. energy: -0.201 local terms energy: -269.746887 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -79.562 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -765.734416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.734416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.334416 (E_RNA) where: Base-Base interactions energy: -477.343 where: short stacking energy: -209.380 Base-Backbone interact. energy: -0.542 local terms energy: -237.449449 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -693.998039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.998039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.598039 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -176.026 Base-Backbone interact. energy: -1.242 local terms energy: -226.401909 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -716.887866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.887866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.487866 (E_RNA) where: Base-Base interactions energy: -448.397 where: short stacking energy: -214.663 Base-Backbone interact. energy: -0.504 local terms energy: -217.587335 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -55.290 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -549.131936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.531936 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -143.966 Base-Backbone interact. energy: 0.135 local terms energy: -194.063901 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -435.915959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.915959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.315959 (E_RNA) where: Base-Base interactions energy: -213.699 where: short stacking energy: -127.803 Base-Backbone interact. energy: 2.385 local terms energy: -176.001442 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -397.526567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.526567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.926567 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -106.516 Base-Backbone interact. energy: -1.490 local terms energy: -151.640840 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -941.933830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.933830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.533830 (E_RNA) where: Base-Base interactions energy: -590.543 where: short stacking energy: -255.215 Base-Backbone interact. energy: -0.443 local terms energy: -300.547117 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -932.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.907027 (E_RNA) where: Base-Base interactions energy: -598.903 where: short stacking energy: -263.522 Base-Backbone interact. energy: 1.787 local terms energy: -284.791290 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -83.637 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -907.688889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.688889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.088889 (E_RNA) where: Base-Base interactions energy: -571.596 where: short stacking energy: -263.677 Base-Backbone interact. energy: -1.871 local terms energy: -285.622000 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -79.155 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -890.264490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.264490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.864490 (E_RNA) where: Base-Base interactions energy: -580.232 where: short stacking energy: -258.008 Base-Backbone interact. energy: -0.225 local terms energy: -259.407914 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -781.317868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.317868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.917868 (E_RNA) where: Base-Base interactions energy: -484.536 where: short stacking energy: -202.122 Base-Backbone interact. energy: -2.087 local terms energy: -244.294881 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -740.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.408454 (E_RNA) where: Base-Base interactions energy: -449.076 where: short stacking energy: -194.027 Base-Backbone interact. energy: -1.916 local terms energy: -239.417184 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -707.755320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.755320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.955320 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -194.266 Base-Backbone interact. energy: 0.062 local terms energy: -220.676997 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -584.454208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.854208 (E_RNA) where: Base-Base interactions energy: -343.582 where: short stacking energy: -141.275 Base-Backbone interact. energy: -1.699 local terms energy: -190.572997 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -445.149781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.149781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549781 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.468 local terms energy: -149.294533 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -417.446956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.446956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.646956 (E_RNA) where: Base-Base interactions energy: -186.115 where: short stacking energy: -101.920 Base-Backbone interact. energy: -2.301 local terms energy: -182.231238 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: -46.800 (S_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: -941.819206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.819206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.419206 (E_RNA) where: Base-Base interactions energy: -593.415 where: short stacking energy: -262.700 Base-Backbone interact. energy: 0.716 local terms energy: -298.719629 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -83.091 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -937.391981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.391981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.591981 (E_RNA) where: Base-Base interactions energy: -611.252 where: short stacking energy: -268.699 Base-Backbone interact. energy: 1.157 local terms energy: -280.496385 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -90.639 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -915.295724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.295724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.895724 (E_RNA) where: Base-Base interactions energy: -575.805 where: short stacking energy: -263.957 Base-Backbone interact. energy: -0.367 local terms energy: -288.724090 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -64.534 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -72.579 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -918.703619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.703619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.303619 (E_RNA) where: Base-Base interactions energy: -580.689 where: short stacking energy: -260.881 Base-Backbone interact. energy: -0.205 local terms energy: -287.409947 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -84.688 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -792.725367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.725367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.325367 (E_RNA) where: Base-Base interactions energy: -502.102 where: short stacking energy: -220.895 Base-Backbone interact. energy: -2.234 local terms energy: -237.989675 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -707.561854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.561854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.961854 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -185.114 Base-Backbone interact. energy: -1.310 local terms energy: -220.787078 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -696.954825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.954825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.554825 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -181.977 Base-Backbone interact. energy: 0.209 local terms energy: -225.600238 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -606.553262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.553262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153262 (E_RNA) where: Base-Base interactions energy: -370.278 where: short stacking energy: -145.615 Base-Backbone interact. energy: -1.035 local terms energy: -184.840492 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -410.085007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.085007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.285007 (E_RNA) where: Base-Base interactions energy: -197.569 where: short stacking energy: -94.382 Base-Backbone interact. energy: 0.720 local terms energy: -166.436363 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -439.872466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.872466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.472466 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.498 local terms energy: -164.017735 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -964.862104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.862104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.462104 (E_RNA) where: Base-Base interactions energy: -616.290 where: short stacking energy: -285.356 Base-Backbone interact. energy: -0.126 local terms energy: -298.046299 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -915.845083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.845083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.445083 (E_RNA) where: Base-Base interactions energy: -581.524 where: short stacking energy: -255.357 Base-Backbone interact. energy: -1.228 local terms energy: -282.692727 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -73.209 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -919.863801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.863801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.463801 (E_RNA) where: Base-Base interactions energy: -584.768 where: short stacking energy: -274.049 Base-Backbone interact. energy: -0.300 local terms energy: -284.395197 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -85.468 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -901.889265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.889265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.489265 (E_RNA) where: Base-Base interactions energy: -575.840 where: short stacking energy: -263.133 Base-Backbone interact. energy: -0.250 local terms energy: -275.399358 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -765.871776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.871776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.471776 (E_RNA) where: Base-Base interactions energy: -468.052 where: short stacking energy: -198.630 Base-Backbone interact. energy: -0.960 local terms energy: -246.459244 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -690.912232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.912232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.312232 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -160.534 Base-Backbone interact. energy: 6.730 local terms energy: -215.167989 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -685.802809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.802809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.402809 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -189.758 Base-Backbone interact. energy: -1.204 local terms energy: -210.990319 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -618.548776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.548776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948776 (E_RNA) where: Base-Base interactions energy: -362.691 where: short stacking energy: -150.290 Base-Backbone interact. energy: 3.643 local terms energy: -210.900653 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -439.878216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.878216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.478216 (E_RNA) where: Base-Base interactions energy: -215.407 where: short stacking energy: -124.638 Base-Backbone interact. energy: 0.334 local terms energy: -174.405515 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -420.575114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.575114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.175114 (E_RNA) where: Base-Base interactions energy: -205.146 where: short stacking energy: -106.870 Base-Backbone interact. energy: -1.096 local terms energy: -163.933545 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -959.495236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.495236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.095236 (E_RNA) where: Base-Base interactions energy: -609.840 where: short stacking energy: -274.618 Base-Backbone interact. energy: -0.188 local terms energy: -299.066663 where: bonds (distance) C4'-P energy: -60.069 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -82.567 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -925.412994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.412994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.012994 (E_RNA) where: Base-Base interactions energy: -580.900 where: short stacking energy: -260.875 Base-Backbone interact. energy: -0.438 local terms energy: -293.674904 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -78.490 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -900.682904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.682904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.882904 (E_RNA) where: Base-Base interactions energy: -580.831 where: short stacking energy: -258.333 Base-Backbone interact. energy: 0.768 local terms energy: -273.819562 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -71.520 Dist. restrs. and SS energy: -46.800 (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: 307 Temperature: 1.050000 Total energy: -884.839656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.839656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.239656 (E_RNA) where: Base-Base interactions energy: -572.011 where: short stacking energy: -256.578 Base-Backbone interact. energy: 1.599 local terms energy: -265.827895 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -83.832 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -767.151318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.151318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.751318 (E_RNA) where: Base-Base interactions energy: -469.851 where: short stacking energy: -184.208 Base-Backbone interact. energy: 2.382 local terms energy: -249.282050 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -733.829561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.829561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.429561 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -190.975 Base-Backbone interact. energy: -1.001 local terms energy: -240.639299 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -690.852354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.852354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.452354 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.704 local terms energy: -224.677252 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -642.402689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.402689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002689 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.922 local terms energy: -184.361793 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -459.182376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.182376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.382376 (E_RNA) where: Base-Base interactions energy: -213.909 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.499 local terms energy: -197.974336 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -421.283616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.283616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.683616 (E_RNA) where: Base-Base interactions energy: -205.012 where: short stacking energy: -116.723 Base-Backbone interact. energy: 0.031 local terms energy: -167.701756 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -952.096885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.096885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.696885 (E_RNA) where: Base-Base interactions energy: -590.589 where: short stacking energy: -266.427 Base-Backbone interact. energy: -0.993 local terms energy: -310.115175 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -87.292 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -936.669971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.669971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.069971 (E_RNA) where: Base-Base interactions energy: -585.822 where: short stacking energy: -268.602 Base-Backbone interact. energy: -0.086 local terms energy: -302.161720 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -83.830 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -908.607290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.607290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.007290 (E_RNA) where: Base-Base interactions energy: -574.904 where: short stacking energy: -260.193 Base-Backbone interact. energy: -0.196 local terms energy: -284.906684 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -889.092018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.092018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.692018 (E_RNA) where: Base-Base interactions energy: -561.018 where: short stacking energy: -254.264 Base-Backbone interact. energy: -0.385 local terms energy: -277.288611 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -778.333879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.333879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.733879 (E_RNA) where: Base-Base interactions energy: -488.295 where: short stacking energy: -231.301 Base-Backbone interact. energy: -1.047 local terms energy: -240.391876 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -761.980355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.980355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.380355 (E_RNA) where: Base-Base interactions energy: -482.912 where: short stacking energy: -206.333 Base-Backbone interact. energy: -1.629 local terms energy: -228.840247 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -659.975613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.975613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.375613 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -161.116 Base-Backbone interact. energy: -1.277 local terms energy: -211.127540 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -714.756915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.756915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.756915 (E_RNA) where: Base-Base interactions energy: -446.560 where: short stacking energy: -202.814 Base-Backbone interact. energy: 1.164 local terms energy: -224.360899 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -437.250714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.250714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.850714 (E_RNA) where: Base-Base interactions energy: -216.134 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.729 local terms energy: -169.988437 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -445.684967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.684967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.084967 (E_RNA) where: Base-Base interactions energy: -219.429 where: short stacking energy: -127.346 Base-Backbone interact. energy: -0.793 local terms energy: -176.862386 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -966.752300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.752300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.352300 (E_RNA) where: Base-Base interactions energy: -616.759 where: short stacking energy: -288.019 Base-Backbone interact. energy: -0.110 local terms energy: -299.484037 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -84.021 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -932.448676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.448676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.048676 (E_RNA) where: Base-Base interactions energy: -596.313 where: short stacking energy: -269.233 Base-Backbone interact. energy: -0.661 local terms energy: -285.074272 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -911.582955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.582955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.182955 (E_RNA) where: Base-Base interactions energy: -571.599 where: short stacking energy: -257.128 Base-Backbone interact. energy: -1.183 local terms energy: -288.400825 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -75.059 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -871.586422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.586422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.986422 (E_RNA) where: Base-Base interactions energy: -547.016 where: short stacking energy: -244.598 Base-Backbone interact. energy: -1.768 local terms energy: -274.202595 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -68.687 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -730.052906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.052906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.652906 (E_RNA) where: Base-Base interactions energy: -448.255 where: short stacking energy: -195.895 Base-Backbone interact. energy: 0.753 local terms energy: -232.151003 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -748.791129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.791129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.391129 (E_RNA) where: Base-Base interactions energy: -465.778 where: short stacking energy: -198.182 Base-Backbone interact. energy: 0.040 local terms energy: -232.653143 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -630.817422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417422 (E_RNA) where: Base-Base interactions energy: -361.223 where: short stacking energy: -170.854 Base-Backbone interact. energy: -1.699 local terms energy: -217.496020 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -689.623485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.623485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.223485 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -184.227 Base-Backbone interact. energy: -2.375 local terms energy: -225.264343 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -443.834972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.834972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.234972 (E_RNA) where: Base-Base interactions energy: -241.450 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.620 local terms energy: -153.165126 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -467.219632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.419632 (E_RNA) where: Base-Base interactions energy: -248.329 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.532 local terms energy: -171.558834 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: -46.800 (S_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: 310 Temperature: 0.900000 Total energy: -982.739428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.739428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.339428 (E_RNA) where: Base-Base interactions energy: -623.045 where: short stacking energy: -282.893 Base-Backbone interact. energy: 1.113 local terms energy: -310.407321 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -85.730 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -960.993438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.993438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.593438 (E_RNA) where: Base-Base interactions energy: -609.600 where: short stacking energy: -281.377 Base-Backbone interact. energy: -0.133 local terms energy: -300.860261 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -89.839 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -899.436086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.436086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.036086 (E_RNA) where: Base-Base interactions energy: -578.289 where: short stacking energy: -255.144 Base-Backbone interact. energy: 0.973 local terms energy: -271.719735 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -80.185 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -874.054525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.054525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.654525 (E_RNA) where: Base-Base interactions energy: -551.773 where: short stacking energy: -243.228 Base-Backbone interact. energy: -0.060 local terms energy: -271.821852 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -746.053927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.053927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.653927 (E_RNA) where: Base-Base interactions energy: -462.610 where: short stacking energy: -200.848 Base-Backbone interact. energy: -2.375 local terms energy: -230.668979 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -718.342945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.342945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.942945 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -187.939 Base-Backbone interact. energy: -2.220 local terms energy: -237.025801 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -626.209192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.209192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.809192 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -152.229 Base-Backbone interact. energy: -1.683 local terms energy: -215.084062 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -677.062463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.062463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.662463 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.703 local terms energy: -219.395181 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -453.430549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.430549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.830549 (E_RNA) where: Base-Base interactions energy: -239.643 where: short stacking energy: -104.899 Base-Backbone interact. energy: -1.102 local terms energy: -164.086109 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -412.918078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.918078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318078 (E_RNA) where: Base-Base interactions energy: -200.516 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.871 local terms energy: -162.931317 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -979.086794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.086794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.486794 (E_RNA) where: Base-Base interactions energy: -626.379 where: short stacking energy: -280.518 Base-Backbone interact. energy: -0.456 local terms energy: -303.651311 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -90.848 Dist. restrs. and SS energy: -48.600 (S_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: 311 Temperature: 0.950000 Total energy: -924.266502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.266502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.866502 (E_RNA) where: Base-Base interactions energy: -584.268 where: short stacking energy: -271.964 Base-Backbone interact. energy: -0.673 local terms energy: -288.925278 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -80.423 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -914.901340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.901340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.501340 (E_RNA) where: Base-Base interactions energy: -598.124 where: short stacking energy: -268.133 Base-Backbone interact. energy: -0.261 local terms energy: -266.116632 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -85.311 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -871.380580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.380580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.980580 (E_RNA) where: Base-Base interactions energy: -558.411 where: short stacking energy: -242.184 Base-Backbone interact. energy: -0.882 local terms energy: -261.687481 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -775.816070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.816070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.216070 (E_RNA) where: Base-Base interactions energy: -486.989 where: short stacking energy: -202.773 Base-Backbone interact. energy: -1.376 local terms energy: -238.850727 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -733.528790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.528790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.128790 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -200.308 Base-Backbone interact. energy: 0.794 local terms energy: -250.415186 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -663.994149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.994149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.594149 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -185.462 Base-Backbone interact. energy: 0.473 local terms energy: -195.695482 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -650.999441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.999441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399441 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.205 local terms energy: -198.461886 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -460.024497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.024497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.224497 (E_RNA) where: Base-Base interactions energy: -220.119 where: short stacking energy: -121.161 Base-Backbone interact. energy: 0.474 local terms energy: -193.580140 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -418.616088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.616088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.016088 (E_RNA) where: Base-Base interactions energy: -214.778 where: short stacking energy: -114.951 Base-Backbone interact. energy: 2.028 local terms energy: -157.265892 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -976.111199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.111199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.711199 (E_RNA) where: Base-Base interactions energy: -619.387 where: short stacking energy: -285.357 Base-Backbone interact. energy: -0.093 local terms energy: -306.231830 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -86.110 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -945.344176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.344176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.944176 (E_RNA) where: Base-Base interactions energy: -607.175 where: short stacking energy: -278.759 Base-Backbone interact. energy: -1.188 local terms energy: -286.581148 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -89.029 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -928.071229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.071229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.471229 (E_RNA) where: Base-Base interactions energy: -590.544 where: short stacking energy: -272.862 Base-Backbone interact. energy: -0.129 local terms energy: -288.798291 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -86.839 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -905.769536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.769536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.369536 (E_RNA) where: Base-Base interactions energy: -591.664 where: short stacking energy: -257.172 Base-Backbone interact. energy: -0.847 local terms energy: -262.858529 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -773.859588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.859588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.459588 (E_RNA) where: Base-Base interactions energy: -476.606 where: short stacking energy: -206.805 Base-Backbone interact. energy: 0.616 local terms energy: -247.469720 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -733.473569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.473569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.873569 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -203.801 Base-Backbone interact. energy: -0.710 local terms energy: -236.916544 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -724.435303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.435303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.435303 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -217.648 Base-Backbone interact. energy: -0.957 local terms energy: -235.733791 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: -45.000 (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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -601.122299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.722299 (E_RNA) where: Base-Base interactions energy: -346.821 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.685 local terms energy: -203.215665 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -450.075199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.075199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.675199 (E_RNA) where: Base-Base interactions energy: -207.479 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.509 local terms energy: -191.687650 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -442.261972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.261972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.061972 (E_RNA) where: Base-Base interactions energy: -237.423 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.151 local terms energy: -161.488569 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: -43.200 (S_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: 313 Temperature: 0.900000 Total energy: -958.908780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.908780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.508780 (E_RNA) where: Base-Base interactions energy: -630.050 where: short stacking energy: -279.807 Base-Backbone interact. energy: -0.062 local terms energy: -278.396445 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -90.946 Dist. restrs. and SS energy: -50.400 (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: 313 Temperature: 0.950000 Total energy: -960.324994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.324994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.924994 (E_RNA) where: Base-Base interactions energy: -604.723 where: short stacking energy: -288.171 Base-Backbone interact. energy: 0.441 local terms energy: -305.643382 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -87.304 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -936.463321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.463321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.063321 (E_RNA) where: Base-Base interactions energy: -588.177 where: short stacking energy: -273.154 Base-Backbone interact. energy: -0.158 local terms energy: -297.727992 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -90.836 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -882.296792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.296792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.696792 (E_RNA) where: Base-Base interactions energy: -574.592 where: short stacking energy: -258.301 Base-Backbone interact. energy: -1.546 local terms energy: -257.559380 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -776.581985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.581985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.181985 (E_RNA) where: Base-Base interactions energy: -481.012 where: short stacking energy: -215.626 Base-Backbone interact. energy: -1.816 local terms energy: -243.353589 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -710.028918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.028918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.628918 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -192.064 Base-Backbone interact. energy: -1.451 local terms energy: -215.645980 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -700.296507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.296507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.896507 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -192.151 Base-Backbone interact. energy: -0.185 local terms energy: -225.706751 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -611.086268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.086268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486268 (E_RNA) where: Base-Base interactions energy: -353.808 where: short stacking energy: -170.645 Base-Backbone interact. energy: 0.847 local terms energy: -209.525897 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -434.560524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.560524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160524 (E_RNA) where: Base-Base interactions energy: -207.564 where: short stacking energy: -110.236 Base-Backbone interact. energy: -1.392 local terms energy: -175.204639 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -428.737852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.737852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.137852 (E_RNA) where: Base-Base interactions energy: -200.975 where: short stacking energy: -100.204 Base-Backbone interact. energy: 8.199 local terms energy: -187.361150 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -977.149374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.149374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.749374 (E_RNA) where: Base-Base interactions energy: -628.144 where: short stacking energy: -275.253 Base-Backbone interact. energy: -0.345 local terms energy: -298.260711 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -84.595 Dist. restrs. and SS energy: -50.400 (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: 314 Temperature: 0.950000 Total energy: -942.168901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.168901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.768901 (E_RNA) where: Base-Base interactions energy: -590.650 where: short stacking energy: -281.558 Base-Backbone interact. energy: -0.532 local terms energy: -300.587060 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -88.089 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -874.067599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.067599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.667599 (E_RNA) where: Base-Base interactions energy: -558.864 where: short stacking energy: -247.463 Base-Backbone interact. energy: -1.108 local terms energy: -263.695790 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -907.391260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.391260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.991260 (E_RNA) where: Base-Base interactions energy: -583.414 where: short stacking energy: -270.957 Base-Backbone interact. energy: -0.223 local terms energy: -273.354436 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -771.444111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.444111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.044111 (E_RNA) where: Base-Base interactions energy: -478.532 where: short stacking energy: -209.634 Base-Backbone interact. energy: -1.010 local terms energy: -241.501620 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -732.752095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.752095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.152095 (E_RNA) where: Base-Base interactions energy: -451.119 where: short stacking energy: -204.654 Base-Backbone interact. energy: -1.682 local terms energy: -231.351632 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -731.203558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.203558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.803558 (E_RNA) where: Base-Base interactions energy: -452.692 where: short stacking energy: -198.502 Base-Backbone interact. energy: -1.484 local terms energy: -226.627882 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -626.511834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.511834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111834 (E_RNA) where: Base-Base interactions energy: -385.012 where: short stacking energy: -171.547 Base-Backbone interact. energy: 2.341 local terms energy: -193.441657 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -445.261526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.261526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.461526 (E_RNA) where: Base-Base interactions energy: -226.767 where: short stacking energy: -129.709 Base-Backbone interact. energy: 1.165 local terms energy: -172.859981 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -419.811989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.811989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.411989 (E_RNA) where: Base-Base interactions energy: -200.415 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.638 local terms energy: -168.359064 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -959.380640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.380640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.780640 (E_RNA) where: Base-Base interactions energy: -607.777 where: short stacking energy: -275.257 Base-Backbone interact. energy: -0.580 local terms energy: -302.423510 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -84.412 Dist. restrs. and SS energy: -48.600 (S_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: -937.102774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.102774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.502774 (E_RNA) where: Base-Base interactions energy: -598.568 where: short stacking energy: -281.567 Base-Backbone interact. energy: -0.248 local terms energy: -289.686483 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -885.277794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.277794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.877794 (E_RNA) where: Base-Base interactions energy: -552.865 where: short stacking energy: -252.403 Base-Backbone interact. energy: -1.098 local terms energy: -280.914437 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -892.407491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.407491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.007491 (E_RNA) where: Base-Base interactions energy: -558.668 where: short stacking energy: -255.698 Base-Backbone interact. energy: 0.294 local terms energy: -283.633511 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -79.682 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -758.265056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.265056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.865056 (E_RNA) where: Base-Base interactions energy: -459.201 where: short stacking energy: -207.126 Base-Backbone interact. energy: 0.993 local terms energy: -249.657082 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -717.449973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.449973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.049973 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -200.340 Base-Backbone interact. energy: -0.145 local terms energy: -235.559098 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: -50.400 (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: 315 Temperature: 1.200000 Total energy: -696.513859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.913859 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -188.583 Base-Backbone interact. energy: -0.882 local terms energy: -225.203123 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -611.714981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.714981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.114981 (E_RNA) where: Base-Base interactions energy: -359.105 where: short stacking energy: -164.370 Base-Backbone interact. energy: -1.063 local terms energy: -202.946546 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -423.480391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.480391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.880391 (E_RNA) where: Base-Base interactions energy: -196.688 where: short stacking energy: -103.090 Base-Backbone interact. energy: 2.469 local terms energy: -180.661043 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -441.855333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.855333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.455333 (E_RNA) where: Base-Base interactions energy: -242.482 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.460 local terms energy: -148.514110 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -954.785430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.785430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.385430 (E_RNA) where: Base-Base interactions energy: -615.855 where: short stacking energy: -279.146 Base-Backbone interact. energy: -0.194 local terms energy: -288.336699 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -83.950 Dist. restrs. and SS energy: -50.400 (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: 316 Temperature: 0.950000 Total energy: -951.316130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.316130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.916130 (E_RNA) where: Base-Base interactions energy: -605.509 where: short stacking energy: -278.563 Base-Backbone interact. energy: -0.488 local terms energy: -294.919285 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -932.547752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.547752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.147752 (E_RNA) where: Base-Base interactions energy: -585.833 where: short stacking energy: -274.795 Base-Backbone interact. energy: -0.140 local terms energy: -296.174882 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -88.948 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -865.428890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.428890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.828890 (E_RNA) where: Base-Base interactions energy: -553.656 where: short stacking energy: -250.429 Base-Backbone interact. energy: -0.174 local terms energy: -262.999166 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -779.579385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.579385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.179385 (E_RNA) where: Base-Base interactions energy: -480.338 where: short stacking energy: -212.547 Base-Backbone interact. energy: -0.841 local terms energy: -247.999971 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -679.277883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.277883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.877883 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -193.276 Base-Backbone interact. energy: -0.622 local terms energy: -229.759456 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -635.355102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.355102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.755102 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -154.898 Base-Backbone interact. energy: 1.538 local terms energy: -210.672969 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -627.017097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.017097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417097 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -169.748 Base-Backbone interact. energy: 0.630 local terms energy: -209.505000 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -430.752047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.752047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.152047 (E_RNA) where: Base-Base interactions energy: -203.057 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.709 local terms energy: -178.385435 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -421.895292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.495292 (E_RNA) where: Base-Base interactions energy: -197.026 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.622 local terms energy: -173.847656 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -954.568360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.568360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.168360 (E_RNA) where: Base-Base interactions energy: -613.291 where: short stacking energy: -274.694 Base-Backbone interact. energy: -1.039 local terms energy: -289.837904 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -86.861 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -947.669679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.669679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.269679 (E_RNA) where: Base-Base interactions energy: -600.475 where: short stacking energy: -272.148 Base-Backbone interact. energy: -0.405 local terms energy: -296.389979 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -81.031 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -932.788460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.788460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.388460 (E_RNA) where: Base-Base interactions energy: -604.965 where: short stacking energy: -262.550 Base-Backbone interact. energy: -0.399 local terms energy: -277.024236 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -86.672 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -872.948153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.948153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.548153 (E_RNA) where: Base-Base interactions energy: -548.017 where: short stacking energy: -240.346 Base-Backbone interact. energy: -1.064 local terms energy: -273.466917 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -786.868699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.868699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.468699 (E_RNA) where: Base-Base interactions energy: -483.736 where: short stacking energy: -211.607 Base-Backbone interact. energy: 2.608 local terms energy: -255.340671 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -655.411029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.411029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811029 (E_RNA) where: Base-Base interactions energy: -380.030 where: short stacking energy: -165.350 Base-Backbone interact. energy: 0.113 local terms energy: -226.893633 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -623.203788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.203788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403788 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -172.989 Base-Backbone interact. energy: 1.384 local terms energy: -218.596736 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -648.872146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.872146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.472146 (E_RNA) where: Base-Base interactions energy: -395.633 where: short stacking energy: -178.808 Base-Backbone interact. energy: -0.518 local terms energy: -202.321382 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -464.920117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.920117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.520117 (E_RNA) where: Base-Base interactions energy: -236.254 where: short stacking energy: -128.049 Base-Backbone interact. energy: -0.776 local terms energy: -177.489419 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -437.808927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.808927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.408927 (E_RNA) where: Base-Base interactions energy: -215.559 where: short stacking energy: -125.914 Base-Backbone interact. energy: 0.908 local terms energy: -172.758064 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -959.557238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.557238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.157238 (E_RNA) where: Base-Base interactions energy: -613.862 where: short stacking energy: -271.708 Base-Backbone interact. energy: 2.859 local terms energy: -298.154239 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -936.672320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.672320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.272320 (E_RNA) where: Base-Base interactions energy: -606.630 where: short stacking energy: -271.214 Base-Backbone interact. energy: 0.279 local terms energy: -279.921732 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -84.250 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -915.745083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.745083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.145083 (E_RNA) where: Base-Base interactions energy: -572.482 where: short stacking energy: -274.237 Base-Backbone interact. energy: -0.467 local terms energy: -294.195404 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -85.137 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -864.952142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.952142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.552142 (E_RNA) where: Base-Base interactions energy: -556.581 where: short stacking energy: -236.048 Base-Backbone interact. energy: -0.073 local terms energy: -257.898759 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -793.823323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.823323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.423323 (E_RNA) where: Base-Base interactions energy: -495.518 where: short stacking energy: -215.164 Base-Backbone interact. energy: 0.717 local terms energy: -248.622014 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -666.095735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.095735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.695735 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -186.703 Base-Backbone interact. energy: -2.014 local terms energy: -211.490642 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: -50.400 (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: 318 Temperature: 1.200000 Total energy: -688.939778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.939778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.539778 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -194.257 Base-Backbone interact. energy: 2.770 local terms energy: -204.623949 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -615.819319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.819319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419319 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.493 local terms energy: -204.537372 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -434.097120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.497120 (E_RNA) where: Base-Base interactions energy: -216.561 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.675 local terms energy: -168.261731 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -407.943633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.943633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.543633 (E_RNA) where: Base-Base interactions energy: -204.108 where: short stacking energy: -103.094 Base-Backbone interact. energy: 1.887 local terms energy: -155.322915 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -964.575800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.575800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.175800 (E_RNA) where: Base-Base interactions energy: -605.816 where: short stacking energy: -285.994 Base-Backbone interact. energy: 0.200 local terms energy: -308.559476 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -88.713 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -935.282697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.282697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.882697 (E_RNA) where: Base-Base interactions energy: -594.321 where: short stacking energy: -264.317 Base-Backbone interact. energy: -0.349 local terms energy: -290.212565 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -82.659 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -883.472438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.472438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.072438 (E_RNA) where: Base-Base interactions energy: -560.413 where: short stacking energy: -257.304 Base-Backbone interact. energy: -0.177 local terms energy: -272.482550 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -878.784793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.784793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.384793 (E_RNA) where: Base-Base interactions energy: -564.494 where: short stacking energy: -255.022 Base-Backbone interact. energy: 0.331 local terms energy: -264.221282 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -748.619012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.619012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.219012 (E_RNA) where: Base-Base interactions energy: -484.203 where: short stacking energy: -192.292 Base-Backbone interact. energy: 1.061 local terms energy: -215.077649 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -715.822767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.822767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.422767 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -188.804 Base-Backbone interact. energy: -0.583 local terms energy: -226.816240 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -634.934016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.934016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534016 (E_RNA) where: Base-Base interactions energy: -361.072 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.648 local terms energy: -222.814361 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -629.663662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.663662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263662 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -171.820 Base-Backbone interact. energy: -1.959 local terms energy: -215.528978 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -448.487368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.487368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.687368 (E_RNA) where: Base-Base interactions energy: -227.896 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.275 local terms energy: -173.515704 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -415.115349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.115349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.715349 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.964 local terms energy: -141.972837 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -958.677665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.677665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.077665 (E_RNA) where: Base-Base interactions energy: -602.481 where: short stacking energy: -279.553 Base-Backbone interact. energy: -0.656 local terms energy: -306.940108 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -86.717 Dist. restrs. and SS energy: -48.600 (S_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: 320 Temperature: 0.950000 Total energy: -941.068187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.068187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.668187 (E_RNA) where: Base-Base interactions energy: -598.851 where: short stacking energy: -276.576 Base-Backbone interact. energy: -0.427 local terms energy: -291.390515 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -85.870 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -886.589477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.589477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.189477 (E_RNA) where: Base-Base interactions energy: -573.223 where: short stacking energy: -259.540 Base-Backbone interact. energy: -0.619 local terms energy: -262.348347 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -912.860395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.860395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.460395 (E_RNA) where: Base-Base interactions energy: -579.046 where: short stacking energy: -262.211 Base-Backbone interact. energy: 1.039 local terms energy: -284.453100 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -79.771 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -719.136957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.136957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.736957 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -185.151 Base-Backbone interact. energy: -2.774 local terms energy: -250.994253 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -700.417855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.417855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.017855 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -179.473 Base-Backbone interact. energy: 0.189 local terms energy: -234.632569 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -630.354507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.354507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754507 (E_RNA) where: Base-Base interactions energy: -354.370 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.974 local terms energy: -226.411269 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -621.528872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.528872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128872 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.542 local terms energy: -220.300242 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -445.303900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.303900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903900 (E_RNA) where: Base-Base interactions energy: -219.598 where: short stacking energy: -105.254 Base-Backbone interact. energy: 0.961 local terms energy: -176.267477 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -419.272740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.272740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.872740 (E_RNA) where: Base-Base interactions energy: -193.897 where: short stacking energy: -88.140 Base-Backbone interact. energy: 0.791 local terms energy: -175.766885 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -962.309931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.309931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.909931 (E_RNA) where: Base-Base interactions energy: -613.029 where: short stacking energy: -278.522 Base-Backbone interact. energy: 0.085 local terms energy: -298.966030 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -79.506 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -929.120021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.120021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.720021 (E_RNA) where: Base-Base interactions energy: -595.203 where: short stacking energy: -270.460 Base-Backbone interact. energy: -0.597 local terms energy: -282.920547 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -82.304 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -886.927505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.927505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.327505 (E_RNA) where: Base-Base interactions energy: -559.883 where: short stacking energy: -240.092 Base-Backbone interact. energy: -1.215 local terms energy: -277.229210 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -910.147196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.147196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.747196 (E_RNA) where: Base-Base interactions energy: -580.765 where: short stacking energy: -268.448 Base-Backbone interact. energy: -0.733 local terms energy: -278.248778 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -85.805 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -745.205669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.205669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.405669 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -203.321 Base-Backbone interact. energy: -2.106 local terms energy: -250.586073 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -722.859659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.859659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.259659 (E_RNA) where: Base-Base interactions energy: -450.836 where: short stacking energy: -189.756 Base-Backbone interact. energy: -1.282 local terms energy: -222.141873 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -635.984152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.984152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584152 (E_RNA) where: Base-Base interactions energy: -369.573 where: short stacking energy: -172.210 Base-Backbone interact. energy: -1.413 local terms energy: -214.598111 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -621.757687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357687 (E_RNA) where: Base-Base interactions energy: -364.506 where: short stacking energy: -169.507 Base-Backbone interact. energy: -1.657 local terms energy: -205.194454 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -442.011002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.011002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.211002 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -114.842 Base-Backbone interact. energy: -1.123 local terms energy: -169.176296 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -473.813106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.813106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.013106 (E_RNA) where: Base-Base interactions energy: -262.366 where: short stacking energy: -125.048 Base-Backbone interact. energy: 2.244 local terms energy: -166.890764 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -944.173559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.173559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.573559 (E_RNA) where: Base-Base interactions energy: -611.559 where: short stacking energy: -266.360 Base-Backbone interact. energy: 0.642 local terms energy: -284.656244 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -76.093 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -949.941916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.941916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.541916 (E_RNA) where: Base-Base interactions energy: -611.829 where: short stacking energy: -275.821 Base-Backbone interact. energy: 2.647 local terms energy: -290.359654 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -86.043 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -893.006460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.006460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.606460 (E_RNA) where: Base-Base interactions energy: -575.938 where: short stacking energy: -246.925 Base-Backbone interact. energy: -0.991 local terms energy: -265.677594 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -901.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.263220 (E_RNA) where: Base-Base interactions energy: -583.770 where: short stacking energy: -262.444 Base-Backbone interact. energy: -0.752 local terms energy: -268.740935 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -722.156357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.156357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.756357 (E_RNA) where: Base-Base interactions energy: -449.724 where: short stacking energy: -180.999 Base-Backbone interact. energy: 2.577 local terms energy: -224.609212 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -732.363506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.363506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.963506 (E_RNA) where: Base-Base interactions energy: -446.321 where: short stacking energy: -191.304 Base-Backbone interact. energy: -0.094 local terms energy: -235.548383 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -615.921506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.921506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321506 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.958 local terms energy: -210.475778 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -577.684319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.284319 (E_RNA) where: Base-Base interactions energy: -340.875 where: short stacking energy: -155.093 Base-Backbone interact. energy: -1.781 local terms energy: -184.628604 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -510.109334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.109334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.709334 (E_RNA) where: Base-Base interactions energy: -269.035 where: short stacking energy: -122.139 Base-Backbone interact. energy: -0.201 local terms energy: -190.472883 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -453.086841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.086841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.686841 (E_RNA) where: Base-Base interactions energy: -214.903 where: short stacking energy: -122.874 Base-Backbone interact. energy: -1.674 local terms energy: -186.109752 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -965.041113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.041113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.641113 (E_RNA) where: Base-Base interactions energy: -617.662 where: short stacking energy: -279.130 Base-Backbone interact. energy: -0.721 local terms energy: -296.258078 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -940.339923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.339923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.939923 (E_RNA) where: Base-Base interactions energy: -603.710 where: short stacking energy: -269.518 Base-Backbone interact. energy: 0.216 local terms energy: -286.446231 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -901.991188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.991188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.391188 (E_RNA) where: Base-Base interactions energy: -587.845 where: short stacking energy: -250.043 Base-Backbone interact. energy: -1.301 local terms energy: -264.245124 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -72.540 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -899.746892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.746892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.346892 (E_RNA) where: Base-Base interactions energy: -561.235 where: short stacking energy: -249.687 Base-Backbone interact. energy: -0.515 local terms energy: -287.597414 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -78.276 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -720.809710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.809710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.409710 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -204.273 Base-Backbone interact. energy: -1.330 local terms energy: -230.646823 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -739.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.020270 (E_RNA) where: Base-Base interactions energy: -453.461 where: short stacking energy: -202.623 Base-Backbone interact. energy: -1.651 local terms energy: -235.907611 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -613.963675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.963675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563675 (E_RNA) where: Base-Base interactions energy: -353.355 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.220 local terms energy: -209.987977 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -578.613506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013506 (E_RNA) where: Base-Base interactions energy: -325.204 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.020 local terms energy: -204.789265 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -513.539463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.539463 (E_RNA) where: Base-Base interactions energy: -278.147 where: short stacking energy: -137.197 Base-Backbone interact. energy: 2.122 local terms energy: -192.514431 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -422.771070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.771070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.371070 (E_RNA) where: Base-Base interactions energy: -209.849 where: short stacking energy: -117.706 Base-Backbone interact. energy: 0.865 local terms energy: -163.387015 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -972.499879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.499879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.099879 (E_RNA) where: Base-Base interactions energy: -616.342 where: short stacking energy: -276.227 Base-Backbone interact. energy: -0.331 local terms energy: -305.427450 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -89.902 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -941.016060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.016060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.616060 (E_RNA) where: Base-Base interactions energy: -601.551 where: short stacking energy: -276.171 Base-Backbone interact. energy: -0.510 local terms energy: -288.554691 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -916.105912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.105912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.705912 (E_RNA) where: Base-Base interactions energy: -598.867 where: short stacking energy: -266.756 Base-Backbone interact. energy: 0.139 local terms energy: -266.978005 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -891.069152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.069152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.469152 (E_RNA) where: Base-Base interactions energy: -572.130 where: short stacking energy: -239.110 Base-Backbone interact. energy: -1.864 local terms energy: -268.474827 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -77.678 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -725.399340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.399340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.999340 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -190.598 Base-Backbone interact. energy: -1.512 local terms energy: -246.078681 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -725.680750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.680750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.280750 (E_RNA) where: Base-Base interactions energy: -455.919 where: short stacking energy: -187.528 Base-Backbone interact. energy: -1.254 local terms energy: -218.107820 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -589.126768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.726768 (E_RNA) where: Base-Base interactions energy: -336.805 where: short stacking energy: -151.885 Base-Backbone interact. energy: 3.163 local terms energy: -205.084706 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -631.976581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.976581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576581 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.322 local terms energy: -224.507901 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -496.998975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.998975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.598975 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -108.066 Base-Backbone interact. energy: -2.022 local terms energy: -189.139564 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -416.513942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.513942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.113942 (E_RNA) where: Base-Base interactions energy: -197.858 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.158 local terms energy: -168.097361 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -973.007525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.007525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.607525 (E_RNA) where: Base-Base interactions energy: -617.069 where: short stacking energy: -285.279 Base-Backbone interact. energy: -0.406 local terms energy: -305.132788 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -86.597 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -940.746155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.346155 (E_RNA) where: Base-Base interactions energy: -591.570 where: short stacking energy: -267.084 Base-Backbone interact. energy: -0.894 local terms energy: -297.881761 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -65.620 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -86.297 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -921.730871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.730871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.330871 (E_RNA) where: Base-Base interactions energy: -574.261 where: short stacking energy: -269.496 Base-Backbone interact. energy: -0.793 local terms energy: -296.277157 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -896.346325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.346325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.746325 (E_RNA) where: Base-Base interactions energy: -572.403 where: short stacking energy: -267.258 Base-Backbone interact. energy: -1.220 local terms energy: -274.123779 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -81.103 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -718.052394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.052394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.652394 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -200.032 Base-Backbone interact. energy: -1.910 local terms energy: -230.852467 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -718.164164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.164164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.764164 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -196.933 Base-Backbone interact. energy: -0.493 local terms energy: -228.036085 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -610.203151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.203151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603151 (E_RNA) where: Base-Base interactions energy: -360.862 where: short stacking energy: -171.826 Base-Backbone interact. energy: 0.479 local terms energy: -201.220112 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -626.889793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.889793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289793 (E_RNA) where: Base-Base interactions energy: -351.065 where: short stacking energy: -167.641 Base-Backbone interact. energy: 1.963 local terms energy: -229.188303 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -524.679074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.679074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.279074 (E_RNA) where: Base-Base interactions energy: -299.316 where: short stacking energy: -136.754 Base-Backbone interact. energy: -1.157 local terms energy: -173.805818 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -430.197550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.197550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.797550 (E_RNA) where: Base-Base interactions energy: -216.843 where: short stacking energy: -121.539 Base-Backbone interact. energy: -1.515 local terms energy: -161.440002 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -955.324740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.324740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.924740 (E_RNA) where: Base-Base interactions energy: -608.428 where: short stacking energy: -270.826 Base-Backbone interact. energy: 1.083 local terms energy: -297.579844 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -84.299 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -947.795177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.795177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.995177 (E_RNA) where: Base-Base interactions energy: -584.332 where: short stacking energy: -271.071 Base-Backbone interact. energy: -0.341 local terms energy: -316.322316 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -83.843 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -911.668319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.668319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.268319 (E_RNA) where: Base-Base interactions energy: -580.087 where: short stacking energy: -256.669 Base-Backbone interact. energy: -1.523 local terms energy: -279.657887 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -62.386 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -77.877 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -916.858054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.858054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.458054 (E_RNA) where: Base-Base interactions energy: -594.007 where: short stacking energy: -263.137 Base-Backbone interact. energy: -0.690 local terms energy: -271.760751 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -722.380327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.380327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.580327 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -200.956 Base-Backbone interact. energy: -1.552 local terms energy: -235.161390 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -701.824689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.824689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.224689 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -187.227 Base-Backbone interact. energy: -2.202 local terms energy: -221.894947 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -619.441236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.441236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041236 (E_RNA) where: Base-Base interactions energy: -360.548 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.712 local terms energy: -207.780803 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -604.186545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.186545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786545 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -154.982 Base-Backbone interact. energy: -1.083 local terms energy: -219.899669 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -516.988831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.988831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.588831 (E_RNA) where: Base-Base interactions energy: -288.947 where: short stacking energy: -115.584 Base-Backbone interact. energy: 0.023 local terms energy: -177.665114 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -416.952277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.952277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.552277 (E_RNA) where: Base-Base interactions energy: -216.410 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.230 local terms energy: -149.911600 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -948.673454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.673454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.073454 (E_RNA) where: Base-Base interactions energy: -605.399 where: short stacking energy: -268.463 Base-Backbone interact. energy: -0.776 local terms energy: -293.898215 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -83.903 Dist. restrs. and SS energy: -48.600 (S_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: 327 Temperature: 0.950000 Total energy: -940.104825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.104825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.704825 (E_RNA) where: Base-Base interactions energy: -590.282 where: short stacking energy: -263.963 Base-Backbone interact. energy: -0.765 local terms energy: -298.658201 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -86.670 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -892.299230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.299230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.699230 (E_RNA) where: Base-Base interactions energy: -567.472 where: short stacking energy: -251.190 Base-Backbone interact. energy: 0.038 local terms energy: -276.265329 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -78.076 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -894.038235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.038235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.438235 (E_RNA) where: Base-Base interactions energy: -567.829 where: short stacking energy: -249.788 Base-Backbone interact. energy: -0.513 local terms energy: -277.095498 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -78.631 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -706.705016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.705016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.305016 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -193.176 Base-Backbone interact. energy: -2.347 local terms energy: -212.322187 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -654.130712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.130712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.530712 (E_RNA) where: Base-Base interactions energy: -373.018 where: short stacking energy: -174.511 Base-Backbone interact. energy: 0.795 local terms energy: -233.307018 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -680.714007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.714007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.314007 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.527 local terms energy: -220.015999 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -609.567925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967925 (E_RNA) where: Base-Base interactions energy: -361.968 where: short stacking energy: -162.531 Base-Backbone interact. energy: 1.008 local terms energy: -200.007674 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -541.112775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.112775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.512775 (E_RNA) where: Base-Base interactions energy: -325.404 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.313 local terms energy: -166.795570 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -410.433598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.433598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033598 (E_RNA) where: Base-Base interactions energy: -188.635 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.623 local terms energy: -170.776308 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -955.890717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.890717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.490717 (E_RNA) where: Base-Base interactions energy: -612.903 where: short stacking energy: -284.561 Base-Backbone interact. energy: 1.475 local terms energy: -294.063374 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -78.379 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -959.237114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.237114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.837114 (E_RNA) where: Base-Base interactions energy: -609.666 where: short stacking energy: -268.730 Base-Backbone interact. energy: -0.711 local terms energy: -298.460768 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -85.759 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -920.413400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.413400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.813400 (E_RNA) where: Base-Base interactions energy: -587.040 where: short stacking energy: -264.831 Base-Backbone interact. energy: -0.344 local terms energy: -284.428799 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -83.957 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -896.801620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.801620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.401620 (E_RNA) where: Base-Base interactions energy: -564.524 where: short stacking energy: -250.573 Base-Backbone interact. energy: 0.345 local terms energy: -282.222971 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -83.122 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -681.437904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.437904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.037904 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -190.248 Base-Backbone interact. energy: -2.767 local terms energy: -223.771224 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -663.860926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.860926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.460926 (E_RNA) where: Base-Base interactions energy: -374.049 where: short stacking energy: -176.517 Base-Backbone interact. energy: -1.048 local terms energy: -238.363823 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -686.726822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.726822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.326822 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -207.699 Base-Backbone interact. energy: -0.276 local terms energy: -237.866642 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -654.591213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.591213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.191213 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.347 local terms energy: -212.703291 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -523.896078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.896078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.496078 (E_RNA) where: Base-Base interactions energy: -261.124 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.772 local terms energy: -211.599239 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -420.245229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.245229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.645229 (E_RNA) where: Base-Base interactions energy: -197.566 where: short stacking energy: -100.034 Base-Backbone interact. energy: 1.837 local terms energy: -175.916415 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -988.965585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.965585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.565585 (E_RNA) where: Base-Base interactions energy: -637.662 where: short stacking energy: -285.880 Base-Backbone interact. energy: -0.516 local terms energy: -300.387022 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -943.201367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.201367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.801367 (E_RNA) where: Base-Base interactions energy: -602.271 where: short stacking energy: -267.001 Base-Backbone interact. energy: -1.397 local terms energy: -289.133855 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -922.361865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.361865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.961865 (E_RNA) where: Base-Base interactions energy: -589.304 where: short stacking energy: -266.087 Base-Backbone interact. energy: 0.556 local terms energy: -283.213358 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -898.062525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.062525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.662525 (E_RNA) where: Base-Base interactions energy: -567.558 where: short stacking energy: -256.302 Base-Backbone interact. energy: 0.477 local terms energy: -280.581745 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -678.480971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.480971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.880971 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -190.680 Base-Backbone interact. energy: -1.765 local terms energy: -245.837182 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -698.319785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.319785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.919785 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -183.262 Base-Backbone interact. energy: -0.291 local terms energy: -238.909006 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: -50.400 (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: 329 Temperature: 1.200000 Total energy: -601.883212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483212 (E_RNA) where: Base-Base interactions energy: -335.773 where: short stacking energy: -177.441 Base-Backbone interact. energy: -0.775 local terms energy: -214.935912 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: -50.400 (S_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: 329 Temperature: 1.250000 Total energy: -515.631104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.631104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.831104 (E_RNA) where: Base-Base interactions energy: -292.297 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.001 local terms energy: -176.533930 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -600.184263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.184263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584263 (E_RNA) where: Base-Base interactions energy: -368.994 where: short stacking energy: -158.961 Base-Backbone interact. energy: -1.479 local terms energy: -181.111234 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -418.612931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.612931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.012931 (E_RNA) where: Base-Base interactions energy: -185.933 where: short stacking energy: -95.029 Base-Backbone interact. energy: 1.122 local terms energy: -185.201476 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -954.918815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.918815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.518815 (E_RNA) where: Base-Base interactions energy: -598.547 where: short stacking energy: -284.557 Base-Backbone interact. energy: -0.642 local terms energy: -305.329717 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -87.573 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -939.952817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.952817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.552817 (E_RNA) where: Base-Base interactions energy: -597.057 where: short stacking energy: -261.446 Base-Backbone interact. energy: 1.780 local terms energy: -294.275689 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -85.296 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -923.371739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.371739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.971739 (E_RNA) where: Base-Base interactions energy: -587.925 where: short stacking energy: -272.315 Base-Backbone interact. energy: -0.288 local terms energy: -284.758095 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -902.543823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.543823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.143823 (E_RNA) where: Base-Base interactions energy: -590.586 where: short stacking energy: -255.549 Base-Backbone interact. energy: -0.215 local terms energy: -261.342975 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -683.639843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.639843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.239843 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -184.843 Base-Backbone interact. energy: 0.663 local terms energy: -220.710635 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -643.885014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.885014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485014 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.275 local terms energy: -204.477816 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: -50.400 (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: 330 Temperature: 1.200000 Total energy: -607.308297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908297 (E_RNA) where: Base-Base interactions energy: -367.129 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.370 local terms energy: -189.408818 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: -50.400 (S_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: 330 Temperature: 1.250000 Total energy: -486.551037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.551037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.151037 (E_RNA) where: Base-Base interactions energy: -249.649 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.354 local terms energy: -186.148755 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -591.018269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418269 (E_RNA) where: Base-Base interactions energy: -346.127 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.965 local terms energy: -195.326321 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -435.832038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.832038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.432038 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.776 local terms energy: -178.209634 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -966.904772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.904772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.504772 (E_RNA) where: Base-Base interactions energy: -612.693 where: short stacking energy: -271.027 Base-Backbone interact. energy: -1.140 local terms energy: -302.671566 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -85.332 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -953.613516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.613516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.013516 (E_RNA) where: Base-Base interactions energy: -620.670 where: short stacking energy: -276.440 Base-Backbone interact. energy: -0.934 local terms energy: -283.409650 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -81.391 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -920.355237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.355237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.955237 (E_RNA) where: Base-Base interactions energy: -582.367 where: short stacking energy: -253.438 Base-Backbone interact. energy: -1.003 local terms energy: -286.585231 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -86.274 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -900.525852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.525852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.925852 (E_RNA) where: Base-Base interactions energy: -566.587 where: short stacking energy: -238.091 Base-Backbone interact. energy: -1.673 local terms energy: -283.666048 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -714.470760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.470760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.070760 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -176.810 Base-Backbone interact. energy: -1.768 local terms energy: -234.435988 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -621.479860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.479860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079860 (E_RNA) where: Base-Base interactions energy: -343.883 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.584 local terms energy: -226.612239 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: -50.400 (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: 331 Temperature: 1.200000 Total energy: -587.294558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894558 (E_RNA) where: Base-Base interactions energy: -326.278 where: short stacking energy: -158.963 Base-Backbone interact. energy: -1.251 local terms energy: -209.365795 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -545.395944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.795944 (E_RNA) where: Base-Base interactions energy: -302.327 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.474 local terms energy: -193.995174 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -522.035307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.035307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.435307 (E_RNA) where: Base-Base interactions energy: -266.166 where: short stacking energy: -151.342 Base-Backbone interact. energy: -2.546 local terms energy: -204.723472 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -421.472191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.472191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.072191 (E_RNA) where: Base-Base interactions energy: -204.831 where: short stacking energy: -97.624 Base-Backbone interact. energy: 1.757 local terms energy: -167.998079 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -961.533733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.533733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.133733 (E_RNA) where: Base-Base interactions energy: -599.314 where: short stacking energy: -277.461 Base-Backbone interact. energy: -0.531 local terms energy: -311.288688 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -87.221 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -947.070453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.070453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.670453 (E_RNA) where: Base-Base interactions energy: -606.214 where: short stacking energy: -285.407 Base-Backbone interact. energy: -0.251 local terms energy: -290.205202 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -87.459 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -923.230534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.230534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.830534 (E_RNA) where: Base-Base interactions energy: -591.767 where: short stacking energy: -276.211 Base-Backbone interact. energy: -0.261 local terms energy: -280.802775 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -81.234 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -902.837076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.837076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.437076 (E_RNA) where: Base-Base interactions energy: -575.260 where: short stacking energy: -260.454 Base-Backbone interact. energy: 0.242 local terms energy: -277.419031 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -80.977 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -729.353140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.353140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.753140 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -206.328 Base-Backbone interact. energy: -1.031 local terms energy: -241.677487 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -648.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967180 (E_RNA) where: Base-Base interactions energy: -375.490 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.887 local terms energy: -221.589616 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: -50.400 (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: 332 Temperature: 1.200000 Total energy: -623.279719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.279719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679719 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -172.772 Base-Backbone interact. energy: -1.167 local terms energy: -220.345292 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -594.950057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350057 (E_RNA) where: Base-Base interactions energy: -331.307 where: short stacking energy: -157.274 Base-Backbone interact. energy: 0.955 local terms energy: -215.997687 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -499.429398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.429398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.029398 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -127.512 Base-Backbone interact. energy: -0.097 local terms energy: -181.566285 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -415.633964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.633964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.233964 (E_RNA) where: Base-Base interactions energy: -208.875 where: short stacking energy: -94.753 Base-Backbone interact. energy: 3.778 local terms energy: -160.137129 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -965.152338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.152338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.752338 (E_RNA) where: Base-Base interactions energy: -616.246 where: short stacking energy: -276.717 Base-Backbone interact. energy: -1.427 local terms energy: -297.079484 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: -50.400 (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: 333 Temperature: 0.950000 Total energy: -952.897434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.897434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.297434 (E_RNA) where: Base-Base interactions energy: -614.919 where: short stacking energy: -295.875 Base-Backbone interact. energy: 0.778 local terms energy: -290.156572 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -83.024 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -932.385725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.385725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.985725 (E_RNA) where: Base-Base interactions energy: -593.782 where: short stacking energy: -276.358 Base-Backbone interact. energy: -0.439 local terms energy: -287.764585 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -64.589 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -899.026443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.026443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.226443 (E_RNA) where: Base-Base interactions energy: -566.006 where: short stacking energy: -246.848 Base-Backbone interact. energy: -1.801 local terms energy: -284.418627 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: -46.800 (S_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: -703.094793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.094793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.694793 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -194.257 Base-Backbone interact. energy: -1.250 local terms energy: -226.978300 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -674.702075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.702075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.302075 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.157 local terms energy: -212.097465 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: -50.400 (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: 333 Temperature: 1.200000 Total energy: -580.436850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.036850 (E_RNA) where: Base-Base interactions energy: -308.805 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.507 local terms energy: -220.724914 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -599.319654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.919654 (E_RNA) where: Base-Base interactions energy: -347.139 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.823 local terms energy: -200.957277 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -456.937948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.537948 (E_RNA) where: Base-Base interactions energy: -219.042 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.768 local terms energy: -186.727522 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -420.123920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.123920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.723920 (E_RNA) where: Base-Base interactions energy: -206.764 where: short stacking energy: -113.219 Base-Backbone interact. energy: 0.898 local terms energy: -163.858227 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -961.344517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.344517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.744517 (E_RNA) where: Base-Base interactions energy: -600.590 where: short stacking energy: -290.431 Base-Backbone interact. energy: -0.315 local terms energy: -311.838758 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -83.544 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -946.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.083744 (E_RNA) where: Base-Base interactions energy: -609.743 where: short stacking energy: -276.976 Base-Backbone interact. energy: -1.155 local terms energy: -285.186017 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -80.677 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -914.389590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.389590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.989590 (E_RNA) where: Base-Base interactions energy: -588.833 where: short stacking energy: -270.177 Base-Backbone interact. energy: -0.073 local terms energy: -275.083787 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -77.930 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -899.089015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.089015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.689015 (E_RNA) where: Base-Base interactions energy: -576.567 where: short stacking energy: -255.980 Base-Backbone interact. energy: -1.504 local terms energy: -270.617684 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -702.981841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.981841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.581841 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -189.331 Base-Backbone interact. energy: -0.593 local terms energy: -233.038070 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -658.716324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.716324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.316324 (E_RNA) where: Base-Base interactions energy: -384.445 where: short stacking energy: -178.173 Base-Backbone interact. energy: -0.012 local terms energy: -223.858512 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -622.364151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.364151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964151 (E_RNA) where: Base-Base interactions energy: -351.101 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.383 local terms energy: -220.480235 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -560.193989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.593989 (E_RNA) where: Base-Base interactions energy: -316.679 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.356 local terms energy: -194.558828 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -487.160494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.760494 (E_RNA) where: Base-Base interactions energy: -249.817 where: short stacking energy: -128.595 Base-Backbone interact. energy: 0.596 local terms energy: -187.540177 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -429.524042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.524042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.924042 (E_RNA) where: Base-Base interactions energy: -218.390 where: short stacking energy: -121.518 Base-Backbone interact. energy: -1.483 local terms energy: -161.051049 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -965.725625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.725625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.325625 (E_RNA) where: Base-Base interactions energy: -622.258 where: short stacking energy: -297.250 Base-Backbone interact. energy: -0.140 local terms energy: -292.928235 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -68.018 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -94.481 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -935.636479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.636479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.236479 (E_RNA) where: Base-Base interactions energy: -587.241 where: short stacking energy: -244.305 Base-Backbone interact. energy: 1.781 local terms energy: -299.776286 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -923.394564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.394564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.994564 (E_RNA) where: Base-Base interactions energy: -599.987 where: short stacking energy: -276.320 Base-Backbone interact. energy: -0.285 local terms energy: -272.722283 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -82.809 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -894.734621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.734621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.134621 (E_RNA) where: Base-Base interactions energy: -579.906 where: short stacking energy: -251.365 Base-Backbone interact. energy: -0.510 local terms energy: -265.718575 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -737.616203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.616203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.216203 (E_RNA) where: Base-Base interactions energy: -446.541 where: short stacking energy: -211.067 Base-Backbone interact. energy: -0.840 local terms energy: -239.835071 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -683.348639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.348639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.948639 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -197.945 Base-Backbone interact. energy: -2.815 local terms energy: -217.640364 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -642.898147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.898147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498147 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -176.773 Base-Backbone interact. energy: 0.147 local terms energy: -218.280690 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -611.317207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.317207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917207 (E_RNA) where: Base-Base interactions energy: -368.576 where: short stacking energy: -176.526 Base-Backbone interact. energy: 0.042 local terms energy: -192.383166 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -459.692017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.692017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.292017 (E_RNA) where: Base-Base interactions energy: -217.340 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.221 local terms energy: -191.730857 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -431.727344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.727344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.327344 (E_RNA) where: Base-Base interactions energy: -200.462 where: short stacking energy: -107.531 Base-Backbone interact. energy: 0.147 local terms energy: -181.012740 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -967.482132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.482132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.082132 (E_RNA) where: Base-Base interactions energy: -620.418 where: short stacking energy: -289.852 Base-Backbone interact. energy: 0.983 local terms energy: -297.647517 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -89.299 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -926.588105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.588105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.188105 (E_RNA) where: Base-Base interactions energy: -595.077 where: short stacking energy: -267.241 Base-Backbone interact. energy: -0.832 local terms energy: -280.279117 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -914.694722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.694722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.294722 (E_RNA) where: Base-Base interactions energy: -582.501 where: short stacking energy: -273.285 Base-Backbone interact. energy: 0.181 local terms energy: -281.973938 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -917.574294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.574294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.174294 (E_RNA) where: Base-Base interactions energy: -585.473 where: short stacking energy: -263.223 Base-Backbone interact. energy: -1.149 local terms energy: -280.551587 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -83.315 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -718.303715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.303715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.903715 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -194.248 Base-Backbone interact. energy: -1.491 local terms energy: -232.846931 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -704.326868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.326868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.926868 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -175.293 Base-Backbone interact. energy: -1.099 local terms energy: -207.307330 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -647.891583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.891583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491583 (E_RNA) where: Base-Base interactions energy: -373.662 where: short stacking energy: -172.568 Base-Backbone interact. energy: -1.436 local terms energy: -222.393197 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -590.306650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.306650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506650 (E_RNA) where: Base-Base interactions energy: -343.881 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.861 local terms energy: -198.765115 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -440.583211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.783211 (E_RNA) where: Base-Base interactions energy: -195.742 where: short stacking energy: -111.005 Base-Backbone interact. energy: -1.440 local terms energy: -196.600444 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -433.654456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.654456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.254456 (E_RNA) where: Base-Base interactions energy: -207.845 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.959 local terms energy: -174.450869 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -963.896346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.896346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.496346 (E_RNA) where: Base-Base interactions energy: -597.336 where: short stacking energy: -285.148 Base-Backbone interact. energy: -0.674 local terms energy: -315.485969 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -943.206236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.206236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.806236 (E_RNA) where: Base-Base interactions energy: -604.266 where: short stacking energy: -286.220 Base-Backbone interact. energy: 0.451 local terms energy: -288.991552 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -91.837 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -914.431373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.431373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.031373 (E_RNA) where: Base-Base interactions energy: -585.432 where: short stacking energy: -277.006 Base-Backbone interact. energy: -0.249 local terms energy: -278.350923 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -878.519971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.519971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.119971 (E_RNA) where: Base-Base interactions energy: -545.515 where: short stacking energy: -246.261 Base-Backbone interact. energy: -2.292 local terms energy: -280.312689 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -76.406 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -678.502328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.502328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.902328 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -181.415 Base-Backbone interact. energy: -0.503 local terms energy: -225.093942 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -678.749445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.749445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.149445 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -189.863 Base-Backbone interact. energy: -2.477 local terms energy: -231.290923 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -618.123043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.123043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723043 (E_RNA) where: Base-Base interactions energy: -356.930 where: short stacking energy: -149.927 Base-Backbone interact. energy: -1.079 local terms energy: -209.714208 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -599.699743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.099743 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -154.069 Base-Backbone interact. energy: 3.542 local terms energy: -194.978128 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -430.725422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.725422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.925422 (E_RNA) where: Base-Base interactions energy: -211.092 where: short stacking energy: -109.974 Base-Backbone interact. energy: -2.587 local terms energy: -170.246208 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: -46.800 (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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -427.854374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.854374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.254374 (E_RNA) where: Base-Base interactions energy: -226.358 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.154 local terms energy: -152.742329 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -975.953782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.953782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.353782 (E_RNA) where: Base-Base interactions energy: -617.153 where: short stacking energy: -278.479 Base-Backbone interact. energy: 0.889 local terms energy: -311.089997 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -90.147 Dist. restrs. and SS energy: -48.600 (S_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: 338 Temperature: 0.950000 Total energy: -936.519328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.519328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.119328 (E_RNA) where: Base-Base interactions energy: -583.361 where: short stacking energy: -279.697 Base-Backbone interact. energy: -0.791 local terms energy: -301.967138 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -86.127 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -923.155991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.155991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.755991 (E_RNA) where: Base-Base interactions energy: -587.023 where: short stacking energy: -262.429 Base-Backbone interact. energy: -0.499 local terms energy: -285.234647 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -81.120 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -897.157357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.157357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.757357 (E_RNA) where: Base-Base interactions energy: -576.871 where: short stacking energy: -266.217 Base-Backbone interact. energy: -0.621 local terms energy: -269.265588 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -707.027484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.027484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.627484 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -220.179 Base-Backbone interact. energy: -2.114 local terms energy: -226.703894 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -665.886555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.886555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.286555 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -196.496 Base-Backbone interact. energy: -1.278 local terms energy: -217.112225 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -641.172429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.172429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172429 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -177.670 Base-Backbone interact. energy: 0.678 local terms energy: -219.819481 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: -45.000 (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: 338 Temperature: 1.250000 Total energy: -607.242568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.242568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842568 (E_RNA) where: Base-Base interactions energy: -341.246 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.542 local terms energy: -215.054094 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -452.597657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.597657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.197657 (E_RNA) where: Base-Base interactions energy: -200.595 where: short stacking energy: -112.318 Base-Backbone interact. energy: -0.783 local terms energy: -200.819012 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -420.401360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.401360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.001360 (E_RNA) where: Base-Base interactions energy: -211.256 where: short stacking energy: -111.208 Base-Backbone interact. energy: 0.170 local terms energy: -158.915885 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -974.195473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.195473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.795473 (E_RNA) where: Base-Base interactions energy: -622.958 where: short stacking energy: -278.230 Base-Backbone interact. energy: -0.912 local terms energy: -299.926170 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -90.200 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -950.947375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.947375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.147375 (E_RNA) where: Base-Base interactions energy: -614.788 where: short stacking energy: -288.703 Base-Backbone interact. energy: 0.660 local terms energy: -290.019765 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -82.714 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -914.684788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.684788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.284788 (E_RNA) where: Base-Base interactions energy: -588.154 where: short stacking energy: -265.980 Base-Backbone interact. energy: -0.261 local terms energy: -275.869461 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -894.966084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.966084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.566084 (E_RNA) where: Base-Base interactions energy: -553.144 where: short stacking energy: -247.989 Base-Backbone interact. energy: -0.328 local terms energy: -291.094577 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -84.006 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -686.233479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.233479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.833479 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -187.794 Base-Backbone interact. energy: 2.029 local terms energy: -226.261737 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -645.133471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.133471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733471 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -164.829 Base-Backbone interact. energy: -1.395 local terms energy: -212.915313 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -632.978469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.978469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178469 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.282 local terms energy: -215.376138 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -620.800637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.800637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400637 (E_RNA) where: Base-Base interactions energy: -342.013 where: short stacking energy: -157.128 Base-Backbone interact. energy: -1.614 local terms energy: -226.774159 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -462.560833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.560833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.960833 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -123.019 Base-Backbone interact. energy: 1.014 local terms energy: -185.999557 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -418.002534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.002534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.602534 (E_RNA) where: Base-Base interactions energy: -207.131 where: short stacking energy: -105.379 Base-Backbone interact. energy: 3.552 local terms energy: -164.023551 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1002.776084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.776084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.376084 (E_RNA) where: Base-Base interactions energy: -637.869 where: short stacking energy: -308.153 Base-Backbone interact. energy: -0.977 local terms energy: -313.529906 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -93.607 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -965.728879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.728879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.328879 (E_RNA) where: Base-Base interactions energy: -610.289 where: short stacking energy: -282.038 Base-Backbone interact. energy: -0.379 local terms energy: -304.660857 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -83.198 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -932.173564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.173564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.773564 (E_RNA) where: Base-Base interactions energy: -602.054 where: short stacking energy: -270.528 Base-Backbone interact. energy: -0.970 local terms energy: -278.749247 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -896.892491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.892491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.492491 (E_RNA) where: Base-Base interactions energy: -574.065 where: short stacking energy: -253.212 Base-Backbone interact. energy: -0.924 local terms energy: -271.503111 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -674.842345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.842345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.442345 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -166.224 Base-Backbone interact. energy: -1.208 local terms energy: -220.724587 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -676.531670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.531670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.131670 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -176.479 Base-Backbone interact. energy: -1.324 local terms energy: -225.480191 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -50.400 (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: 340 Temperature: 1.200000 Total energy: -631.807379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.807379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407379 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -158.753 Base-Backbone interact. energy: -4.649 local terms energy: -202.933620 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -568.053811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.653811 (E_RNA) where: Base-Base interactions energy: -327.020 where: short stacking energy: -153.307 Base-Backbone interact. energy: 2.214 local terms energy: -192.847483 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -438.795540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.795540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.395540 (E_RNA) where: Base-Base interactions energy: -222.099 where: short stacking energy: -127.517 Base-Backbone interact. energy: 0.617 local terms energy: -166.913476 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -432.882050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.882050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.482050 (E_RNA) where: Base-Base interactions energy: -203.346 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.312 local terms energy: -178.824226 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1003.596093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.596093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.196093 (E_RNA) where: Base-Base interactions energy: -647.193 where: short stacking energy: -298.801 Base-Backbone interact. energy: -0.909 local terms energy: -305.093674 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -93.851 Dist. restrs. and SS energy: -50.400 (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: 341 Temperature: 0.950000 Total energy: -930.757491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.757491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.357491 (E_RNA) where: Base-Base interactions energy: -603.774 where: short stacking energy: -271.550 Base-Backbone interact. energy: -0.782 local terms energy: -275.801419 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -80.136 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -946.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.243979 (E_RNA) where: Base-Base interactions energy: -604.823 where: short stacking energy: -271.567 Base-Backbone interact. energy: -0.036 local terms energy: -291.385275 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -84.208 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -866.688694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.688694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.288694 (E_RNA) where: Base-Base interactions energy: -567.843 where: short stacking energy: -243.884 Base-Backbone interact. energy: 1.870 local terms energy: -250.315574 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -708.205871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.205871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.805871 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -194.188 Base-Backbone interact. energy: 0.069 local terms energy: -247.435440 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -704.967571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.967571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.567571 (E_RNA) where: Base-Base interactions energy: -403.819 where: short stacking energy: -195.297 Base-Backbone interact. energy: -0.634 local terms energy: -250.114416 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: -50.400 (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: 341 Temperature: 1.200000 Total energy: -600.844837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244837 (E_RNA) where: Base-Base interactions energy: -325.863 where: short stacking energy: -152.324 Base-Backbone interact. energy: -1.333 local terms energy: -225.048620 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -601.435407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835407 (E_RNA) where: Base-Base interactions energy: -343.012 where: short stacking energy: -147.646 Base-Backbone interact. energy: -1.889 local terms energy: -207.934556 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -443.275926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.275926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.875926 (E_RNA) where: Base-Base interactions energy: -232.173 where: short stacking energy: -131.253 Base-Backbone interact. energy: 1.301 local terms energy: -162.003594 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -421.572572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.572572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172572 (E_RNA) where: Base-Base interactions energy: -195.536 where: short stacking energy: -88.116 Base-Backbone interact. energy: 2.873 local terms energy: -178.509222 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -993.797159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.797159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.397159 (E_RNA) where: Base-Base interactions energy: -629.507 where: short stacking energy: -295.161 Base-Backbone interact. energy: -0.172 local terms energy: -313.717943 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -89.149 Dist. restrs. and SS energy: -50.400 (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: 342 Temperature: 0.950000 Total energy: -942.253413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.253413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.853413 (E_RNA) where: Base-Base interactions energy: -614.107 where: short stacking energy: -283.994 Base-Backbone interact. energy: 0.211 local terms energy: -277.957370 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -82.261 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -919.598934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.598934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.198934 (E_RNA) where: Base-Base interactions energy: -588.960 where: short stacking energy: -269.668 Base-Backbone interact. energy: -0.859 local terms energy: -279.379931 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -905.306438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.306438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.906438 (E_RNA) where: Base-Base interactions energy: -564.797 where: short stacking energy: -244.414 Base-Backbone interact. energy: 0.793 local terms energy: -290.902413 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -79.969 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -736.854838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.854838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.254838 (E_RNA) where: Base-Base interactions energy: -444.763 where: short stacking energy: -209.695 Base-Backbone interact. energy: -0.319 local terms energy: -243.172476 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -671.204591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.204591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.804591 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -190.997 Base-Backbone interact. energy: -2.099 local terms energy: -222.217697 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: -50.400 (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: 342 Temperature: 1.200000 Total energy: -643.294357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.294357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894357 (E_RNA) where: Base-Base interactions energy: -360.854 where: short stacking energy: -170.188 Base-Backbone interact. energy: -1.069 local terms energy: -230.971725 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -548.284566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.284566 (E_RNA) where: Base-Base interactions energy: -311.342 where: short stacking energy: -152.536 Base-Backbone interact. energy: 3.119 local terms energy: -195.061196 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: -45.000 (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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -483.438544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.438544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.038544 (E_RNA) where: Base-Base interactions energy: -246.019 where: short stacking energy: -116.464 Base-Backbone interact. energy: -1.006 local terms energy: -186.013339 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -428.667505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.667505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067505 (E_RNA) where: Base-Base interactions energy: -204.356 where: short stacking energy: -106.817 Base-Backbone interact. energy: -1.359 local terms energy: -174.352230 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -993.972343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.972343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.572343 (E_RNA) where: Base-Base interactions energy: -641.743 where: short stacking energy: -302.536 Base-Backbone interact. energy: -0.138 local terms energy: -301.692126 where: bonds (distance) C4'-P energy: -55.856 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -94.272 Dist. restrs. and SS energy: -50.400 (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: 343 Temperature: 0.950000 Total energy: -943.008153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.008153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.408153 (E_RNA) where: Base-Base interactions energy: -605.989 where: short stacking energy: -284.413 Base-Backbone interact. energy: -1.153 local terms energy: -287.266059 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -90.459 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -925.883734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.883734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.483734 (E_RNA) where: Base-Base interactions energy: -601.182 where: short stacking energy: -282.114 Base-Backbone interact. energy: 0.531 local terms energy: -274.832596 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -61.490 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -82.867 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -898.646036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.646036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.046036 (E_RNA) where: Base-Base interactions energy: -570.258 where: short stacking energy: -243.955 Base-Backbone interact. energy: -0.157 local terms energy: -279.631202 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -81.339 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -684.096056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.096056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.696056 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -181.468 Base-Backbone interact. energy: -1.350 local terms energy: -226.880850 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -685.678751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.678751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.078751 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -187.696 Base-Backbone interact. energy: -1.086 local terms energy: -223.527459 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -683.159729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.159729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.759729 (E_RNA) where: Base-Base interactions energy: -406.361 where: short stacking energy: -190.851 Base-Backbone interact. energy: -0.532 local terms energy: -225.866586 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -467.143529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.143529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.343529 (E_RNA) where: Base-Base interactions energy: -224.998 where: short stacking energy: -110.214 Base-Backbone interact. energy: -1.462 local terms energy: -193.883750 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -526.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.217934 (E_RNA) where: Base-Base interactions energy: -270.293 where: short stacking energy: -133.730 Base-Backbone interact. energy: 0.321 local terms energy: -206.245284 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -422.714766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.714766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.314766 (E_RNA) where: Base-Base interactions energy: -207.735 where: short stacking energy: -100.614 Base-Backbone interact. energy: 1.028 local terms energy: -165.607585 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -973.595504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.595504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.195504 (E_RNA) where: Base-Base interactions energy: -625.379 where: short stacking energy: -287.819 Base-Backbone interact. energy: -0.529 local terms energy: -297.288268 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -85.582 Dist. restrs. and SS energy: -50.400 (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: 344 Temperature: 0.950000 Total energy: -949.922700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.922700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.322700 (E_RNA) where: Base-Base interactions energy: -615.420 where: short stacking energy: -271.702 Base-Backbone interact. energy: -0.636 local terms energy: -285.266678 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -84.184 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -920.978442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.978442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.578442 (E_RNA) where: Base-Base interactions energy: -594.166 where: short stacking energy: -265.136 Base-Backbone interact. energy: -0.131 local terms energy: -276.281162 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -85.864 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -910.145222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.145222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.545222 (E_RNA) where: Base-Base interactions energy: -578.824 where: short stacking energy: -253.785 Base-Backbone interact. energy: -0.558 local terms energy: -282.163536 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -80.575 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -676.995508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.995508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.395508 (E_RNA) where: Base-Base interactions energy: -396.893 where: short stacking energy: -178.249 Base-Backbone interact. energy: -1.780 local terms energy: -229.723013 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -643.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806574 (E_RNA) where: Base-Base interactions energy: -362.884 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.010 local terms energy: -229.912547 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: -50.400 (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: 344 Temperature: 1.200000 Total energy: -647.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.445309 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.007 local terms energy: -207.667871 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -495.317188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.917188 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -124.556 Base-Backbone interact. energy: -1.804 local terms energy: -184.721044 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -535.084816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.084816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.684816 (E_RNA) where: Base-Base interactions energy: -270.525 where: short stacking energy: -136.464 Base-Backbone interact. energy: -1.100 local terms energy: -213.059763 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -421.097612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.097612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.297612 (E_RNA) where: Base-Base interactions energy: -210.120 where: short stacking energy: -112.350 Base-Backbone interact. energy: -1.553 local terms energy: -162.625423 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: -46.800 (S_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: 345 Temperature: 0.900000 Total energy: -973.709085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.709085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.309085 (E_RNA) where: Base-Base interactions energy: -618.632 where: short stacking energy: -298.454 Base-Backbone interact. energy: 2.635 local terms energy: -307.311819 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: -50.400 (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: 345 Temperature: 0.950000 Total energy: -965.236283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.236283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.836283 (E_RNA) where: Base-Base interactions energy: -600.574 where: short stacking energy: -268.782 Base-Backbone interact. energy: -1.386 local terms energy: -312.875953 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -931.435052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.435052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.035052 (E_RNA) where: Base-Base interactions energy: -586.539 where: short stacking energy: -258.851 Base-Backbone interact. energy: -0.487 local terms energy: -294.008871 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -84.451 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -914.501493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.501493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.101493 (E_RNA) where: Base-Base interactions energy: -594.019 where: short stacking energy: -260.300 Base-Backbone interact. energy: 0.421 local terms energy: -270.503214 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -698.796465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.796465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.196465 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -178.683 Base-Backbone interact. energy: -1.052 local terms energy: -237.343344 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -643.962331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.962331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.362331 (E_RNA) where: Base-Base interactions energy: -372.109 where: short stacking energy: -181.863 Base-Backbone interact. energy: -1.660 local terms energy: -221.593027 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -628.380873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.380873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980873 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -163.857 Base-Backbone interact. energy: 0.065 local terms energy: -205.688214 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -531.294623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.294623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.894623 (E_RNA) where: Base-Base interactions energy: -298.193 where: short stacking energy: -148.491 Base-Backbone interact. energy: -2.352 local terms energy: -180.349938 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -440.171205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.171205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.571205 (E_RNA) where: Base-Base interactions energy: -214.247 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.991 local terms energy: -176.333295 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -446.595949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.595949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.795949 (E_RNA) where: Base-Base interactions energy: -210.734 where: short stacking energy: -101.758 Base-Backbone interact. energy: -2.020 local terms energy: -187.041829 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: -46.800 (S_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: 346 Temperature: 0.900000 Total energy: -975.876111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.876111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.276111 (E_RNA) where: Base-Base interactions energy: -617.057 where: short stacking energy: -277.327 Base-Backbone interact. energy: -0.260 local terms energy: -309.958725 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -67.838 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -95.156 Dist. restrs. and SS energy: -48.600 (S_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: 346 Temperature: 0.950000 Total energy: -931.029875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.029875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.429875 (E_RNA) where: Base-Base interactions energy: -591.425 where: short stacking energy: -264.860 Base-Backbone interact. energy: -0.265 local terms energy: -290.740026 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -919.070539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.070539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.670539 (E_RNA) where: Base-Base interactions energy: -583.279 where: short stacking energy: -251.157 Base-Backbone interact. energy: -0.953 local terms energy: -284.439405 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -83.631 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -901.158215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.158215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.758215 (E_RNA) where: Base-Base interactions energy: -574.299 where: short stacking energy: -259.796 Base-Backbone interact. energy: -0.297 local terms energy: -276.161391 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -703.632562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.632562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.232562 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -193.524 Base-Backbone interact. energy: -1.964 local terms energy: -217.220385 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -645.273419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.273419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873419 (E_RNA) where: Base-Base interactions energy: -359.538 where: short stacking energy: -182.584 Base-Backbone interact. energy: -1.601 local terms energy: -233.734849 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -663.996509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.996509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.396509 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -182.093 Base-Backbone interact. energy: -2.340 local terms energy: -234.198287 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -533.352463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.352463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.952463 (E_RNA) where: Base-Base interactions energy: -299.070 where: short stacking energy: -147.823 Base-Backbone interact. energy: -1.030 local terms energy: -182.851887 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -459.323382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.323382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.523382 (E_RNA) where: Base-Base interactions energy: -222.423 where: short stacking energy: -97.399 Base-Backbone interact. energy: -1.721 local terms energy: -188.379890 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -416.698075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.698075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.298075 (E_RNA) where: Base-Base interactions energy: -191.391 where: short stacking energy: -88.391 Base-Backbone interact. energy: -1.447 local terms energy: -173.459530 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -943.486457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.486457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.086457 (E_RNA) where: Base-Base interactions energy: -598.331 where: short stacking energy: -261.468 Base-Backbone interact. energy: -0.727 local terms energy: -294.028830 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -87.314 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -935.027580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.027580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.427580 (E_RNA) where: Base-Base interactions energy: -602.619 where: short stacking energy: -265.080 Base-Backbone interact. energy: -0.373 local terms energy: -283.435923 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -909.225297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.225297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.825297 (E_RNA) where: Base-Base interactions energy: -577.797 where: short stacking energy: -253.599 Base-Backbone interact. energy: 0.714 local terms energy: -281.742564 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -903.786080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.786080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.386080 (E_RNA) where: Base-Base interactions energy: -584.903 where: short stacking energy: -252.837 Base-Backbone interact. energy: -0.557 local terms energy: -267.926250 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -709.087586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.087586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.487586 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -187.658 Base-Backbone interact. energy: -2.499 local terms energy: -243.275377 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -695.088679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.088679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.488679 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -196.755 Base-Backbone interact. energy: -0.910 local terms energy: -234.534956 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -614.750060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.750060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350060 (E_RNA) where: Base-Base interactions energy: -351.716 where: short stacking energy: -166.605 Base-Backbone interact. energy: 0.584 local terms energy: -213.218647 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -555.109664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.509664 (E_RNA) where: Base-Base interactions energy: -287.324 where: short stacking energy: -139.972 Base-Backbone interact. energy: 1.932 local terms energy: -221.117625 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -434.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.959592 (E_RNA) where: Base-Base interactions energy: -208.081 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.344 local terms energy: -177.534850 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -428.866245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.866245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.266245 (E_RNA) where: Base-Base interactions energy: -193.934 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.690 local terms energy: -185.642890 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -981.399130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.399130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.999130 (E_RNA) where: Base-Base interactions energy: -623.872 where: short stacking energy: -293.074 Base-Backbone interact. energy: -0.208 local terms energy: -306.919257 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -925.594310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.594310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.194310 (E_RNA) where: Base-Base interactions energy: -595.585 where: short stacking energy: -259.326 Base-Backbone interact. energy: -0.290 local terms energy: -279.319507 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -76.105 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -898.637673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.637673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.237673 (E_RNA) where: Base-Base interactions energy: -577.363 where: short stacking energy: -264.053 Base-Backbone interact. energy: -0.102 local terms energy: -270.771763 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -898.733584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.733584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.333584 (E_RNA) where: Base-Base interactions energy: -572.457 where: short stacking energy: -248.609 Base-Backbone interact. energy: -0.060 local terms energy: -275.815918 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -660.520309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.520309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.120309 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -166.300 Base-Backbone interact. energy: 1.428 local terms energy: -234.031149 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -657.229135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.229135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829135 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -169.689 Base-Backbone interact. energy: -1.526 local terms energy: -225.923743 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: -50.400 (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: 348 Temperature: 1.200000 Total energy: -603.639353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839353 (E_RNA) where: Base-Base interactions energy: -332.874 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.844 local terms energy: -223.121402 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -526.612300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.612300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.212300 (E_RNA) where: Base-Base interactions energy: -295.524 where: short stacking energy: -135.223 Base-Backbone interact. energy: -1.681 local terms energy: -179.007524 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -432.342874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.342874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.742874 (E_RNA) where: Base-Base interactions energy: -215.395 where: short stacking energy: -106.090 Base-Backbone interact. energy: 0.103 local terms energy: -168.450763 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -486.775530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.375530 (E_RNA) where: Base-Base interactions energy: -251.861 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.797 local terms energy: -183.717516 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -988.457678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.457678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.057678 (E_RNA) where: Base-Base interactions energy: -633.816 where: short stacking energy: -293.460 Base-Backbone interact. energy: -0.388 local terms energy: -303.854092 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -90.442 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -958.228742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.228742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.828742 (E_RNA) where: Base-Base interactions energy: -602.434 where: short stacking energy: -268.444 Base-Backbone interact. energy: -0.183 local terms energy: -305.211940 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -86.662 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -901.868188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.868188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.468188 (E_RNA) where: Base-Base interactions energy: -574.436 where: short stacking energy: -267.834 Base-Backbone interact. energy: -0.515 local terms energy: -276.517436 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -82.300 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -873.971497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.971497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.571497 (E_RNA) where: Base-Base interactions energy: -566.796 where: short stacking energy: -251.587 Base-Backbone interact. energy: -0.306 local terms energy: -256.468648 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -675.227024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.227024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.827024 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -176.170 Base-Backbone interact. energy: 4.623 local terms energy: -242.208974 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -676.174316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.174316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.774316 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -164.119 Base-Backbone interact. energy: 0.966 local terms energy: -220.121238 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: -50.400 (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: 349 Temperature: 1.200000 Total energy: -603.146859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346859 (E_RNA) where: Base-Base interactions energy: -356.934 where: short stacking energy: -160.732 Base-Backbone interact. energy: -2.842 local terms energy: -196.571349 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -546.458626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.058626 (E_RNA) where: Base-Base interactions energy: -302.809 where: short stacking energy: -144.730 Base-Backbone interact. energy: 1.581 local terms energy: -194.830641 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -416.413575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.413575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.813575 (E_RNA) where: Base-Base interactions energy: -206.690 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.270 local terms energy: -160.853774 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -425.066271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.066271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.266271 (E_RNA) where: Base-Base interactions energy: -195.428 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.699 local terms energy: -182.139119 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: -46.800 (S_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: 350 Temperature: 0.900000 Total energy: -971.334792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.334792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.734792 (E_RNA) where: Base-Base interactions energy: -629.971 where: short stacking energy: -278.071 Base-Backbone interact. energy: 0.130 local terms energy: -292.893564 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -79.593 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. 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: -964.248400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.248400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.848400 (E_RNA) where: Base-Base interactions energy: -604.639 where: short stacking energy: -277.394 Base-Backbone interact. energy: 1.291 local terms energy: -310.500061 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -908.656313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.656313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.256313 (E_RNA) where: Base-Base interactions energy: -581.795 where: short stacking energy: -276.704 Base-Backbone interact. energy: -0.271 local terms energy: -276.190767 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -845.075121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.075121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.275121 (E_RNA) where: Base-Base interactions energy: -544.166 where: short stacking energy: -239.862 Base-Backbone interact. energy: -1.391 local terms energy: -252.718018 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: -46.800 (S_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: 350 Temperature: 1.100000 Total energy: -703.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.313764 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -193.197 Base-Backbone interact. energy: -0.997 local terms energy: -231.526784 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -651.343757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.343757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943757 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -177.731 Base-Backbone interact. energy: 3.395 local terms energy: -229.336822 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: -50.400 (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: 350 Temperature: 1.200000 Total energy: -591.120344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720344 (E_RNA) where: Base-Base interactions energy: -321.068 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.894 local terms energy: -218.757823 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -529.529036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.529036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.729036 (E_RNA) where: Base-Base interactions energy: -277.688 where: short stacking energy: -139.429 Base-Backbone interact. energy: 1.041 local terms energy: -206.082728 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -449.600985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.600985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.000985 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -132.165 Base-Backbone interact. energy: 2.086 local terms energy: -168.469891 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -432.949455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.949455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.349455 (E_RNA) where: Base-Base interactions energy: -214.260 where: short stacking energy: -109.783 Base-Backbone interact. energy: -1.549 local terms energy: -168.540049 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -965.585091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.585091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.985091 (E_RNA) where: Base-Base interactions energy: -626.205 where: short stacking energy: -284.524 Base-Backbone interact. energy: -0.612 local terms energy: -290.167985 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -79.361 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -962.540840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.540840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.940840 (E_RNA) where: Base-Base interactions energy: -619.754 where: short stacking energy: -277.989 Base-Backbone interact. energy: 1.029 local terms energy: -295.216086 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -82.458 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -918.142670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.142670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.742670 (E_RNA) where: Base-Base interactions energy: -588.634 where: short stacking energy: -270.403 Base-Backbone interact. energy: -0.226 local terms energy: -278.882624 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -855.360753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.360753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.760753 (E_RNA) where: Base-Base interactions energy: -542.215 where: short stacking energy: -245.610 Base-Backbone interact. energy: -0.062 local terms energy: -264.483139 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -74.593 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -721.840328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.840328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.240328 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -211.044 Base-Backbone interact. energy: -1.724 local terms energy: -241.782276 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -656.350919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950919 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -184.658 Base-Backbone interact. energy: -1.961 local terms energy: -216.050536 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: -50.400 (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: 351 Temperature: 1.200000 Total energy: -591.969180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.569180 (E_RNA) where: Base-Base interactions energy: -333.866 where: short stacking energy: -179.917 Base-Backbone interact. energy: -1.104 local terms energy: -206.599222 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -519.792369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.792369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.992369 (E_RNA) where: Base-Base interactions energy: -281.110 where: short stacking energy: -142.979 Base-Backbone interact. energy: -1.502 local terms energy: -190.379964 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -421.066699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.066699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666699 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -119.487 Base-Backbone interact. energy: 3.482 local terms energy: -156.944212 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -441.057552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.057552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.257552 (E_RNA) where: Base-Base interactions energy: -216.897 where: short stacking energy: -98.251 Base-Backbone interact. energy: 0.436 local terms energy: -177.795960 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: -46.800 (S_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: 352 Temperature: 0.900000 Total energy: -981.640758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.640758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.240758 (E_RNA) where: Base-Base interactions energy: -615.141 where: short stacking energy: -275.629 Base-Backbone interact. energy: -1.353 local terms energy: -314.746412 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -86.645 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -963.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.064186 (E_RNA) where: Base-Base interactions energy: -616.794 where: short stacking energy: -264.483 Base-Backbone interact. energy: -0.651 local terms energy: -295.618240 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -62.339 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -81.480 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -903.560583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.560583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.160583 (E_RNA) where: Base-Base interactions energy: -578.462 where: short stacking energy: -262.426 Base-Backbone interact. energy: -0.484 local terms energy: -274.214546 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -894.676733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.676733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.076733 (E_RNA) where: Base-Base interactions energy: -563.888 where: short stacking energy: -236.941 Base-Backbone interact. energy: -2.143 local terms energy: -280.046155 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -730.096575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.096575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.496575 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -207.183 Base-Backbone interact. energy: 0.918 local terms energy: -238.157856 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -658.735951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.735951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.135951 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -166.386 Base-Backbone interact. energy: -2.856 local terms energy: -224.518113 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -526.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.563041 (E_RNA) where: Base-Base interactions energy: -268.343 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.029 local terms energy: -209.191320 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -563.733467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133467 (E_RNA) where: Base-Base interactions energy: -311.131 where: short stacking energy: -134.538 Base-Backbone interact. energy: 0.981 local terms energy: -204.982981 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -431.028513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.028513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.628513 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.319 local terms energy: -160.789895 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -413.813644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.813644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.413644 (E_RNA) where: Base-Base interactions energy: -199.026 where: short stacking energy: -104.865 Base-Backbone interact. energy: -1.378 local terms energy: -163.009537 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -983.991692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.991692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.391692 (E_RNA) where: Base-Base interactions energy: -630.353 where: short stacking energy: -300.078 Base-Backbone interact. energy: -0.275 local terms energy: -304.763911 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -91.732 Dist. restrs. and SS energy: -48.600 (S_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: 353 Temperature: 0.950000 Total energy: -925.035081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.035081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.635081 (E_RNA) where: Base-Base interactions energy: -580.344 where: short stacking energy: -251.644 Base-Backbone interact. energy: -0.860 local terms energy: -293.431133 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -77.623 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -927.825156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.825156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.425156 (E_RNA) where: Base-Base interactions energy: -603.474 where: short stacking energy: -272.835 Base-Backbone interact. energy: 1.181 local terms energy: -275.132053 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -79.975 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -884.539480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.539480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.139480 (E_RNA) where: Base-Base interactions energy: -571.544 where: short stacking energy: -251.421 Base-Backbone interact. energy: -0.885 local terms energy: -261.711064 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -757.963798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.963798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.563798 (E_RNA) where: Base-Base interactions energy: -464.252 where: short stacking energy: -214.554 Base-Backbone interact. energy: 3.721 local terms energy: -247.032769 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -662.604170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.604170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.204170 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -161.578 Base-Backbone interact. energy: 0.411 local terms energy: -210.183960 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -558.971606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.971606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.571606 (E_RNA) where: Base-Base interactions energy: -310.304 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.750 local terms energy: -197.517895 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -572.873273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.273273 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -143.280 Base-Backbone interact. energy: 0.323 local terms energy: -197.431222 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -449.996676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.396676 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -110.076 Base-Backbone interact. energy: -1.295 local terms energy: -172.962614 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -426.089098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.089098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.089098 (E_RNA) where: Base-Base interactions energy: -209.070 where: short stacking energy: -114.148 Base-Backbone interact. energy: 1.108 local terms energy: -173.127817 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: -45.000 (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: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1003.548462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.548462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.148462 (E_RNA) where: Base-Base interactions energy: -648.482 where: short stacking energy: -286.146 Base-Backbone interact. energy: 0.161 local terms energy: -304.827122 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: -50.400 (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: 354 Temperature: 0.950000 Total energy: -925.978889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.978889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.578889 (E_RNA) where: Base-Base interactions energy: -593.032 where: short stacking energy: -265.198 Base-Backbone interact. energy: -0.093 local terms energy: -282.453895 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -908.007826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.007826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.607826 (E_RNA) where: Base-Base interactions energy: -569.299 where: short stacking energy: -259.619 Base-Backbone interact. energy: 0.150 local terms energy: -288.459381 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -895.870597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.870597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.470597 (E_RNA) where: Base-Base interactions energy: -576.926 where: short stacking energy: -248.460 Base-Backbone interact. energy: -0.166 local terms energy: -268.379430 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -76.358 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -681.277688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.277688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.877688 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -198.337 Base-Backbone interact. energy: -0.519 local terms energy: -200.281385 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -757.376121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.376121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.776121 (E_RNA) where: Base-Base interactions energy: -461.788 where: short stacking energy: -201.945 Base-Backbone interact. energy: -0.038 local terms energy: -246.950002 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -584.909023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.309023 (E_RNA) where: Base-Base interactions energy: -337.605 where: short stacking energy: -158.630 Base-Backbone interact. energy: 0.490 local terms energy: -199.194260 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -516.136279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.136279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.736279 (E_RNA) where: Base-Base interactions energy: -271.672 where: short stacking energy: -127.308 Base-Backbone interact. energy: 0.617 local terms energy: -194.680417 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -478.754395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.754395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.154395 (E_RNA) where: Base-Base interactions energy: -250.577 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.182 local terms energy: -179.394708 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -413.226326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.226326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.826326 (E_RNA) where: Base-Base interactions energy: -200.971 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.964 local terms energy: -160.891232 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -979.680827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.680827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.280827 (E_RNA) where: Base-Base interactions energy: -635.238 where: short stacking energy: -282.788 Base-Backbone interact. energy: -0.253 local terms energy: -293.789796 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -86.502 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -938.784553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.784553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.384553 (E_RNA) where: Base-Base interactions energy: -613.829 where: short stacking energy: -276.068 Base-Backbone interact. energy: -1.148 local terms energy: -273.407236 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -903.194736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.194736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.794736 (E_RNA) where: Base-Base interactions energy: -587.644 where: short stacking energy: -264.282 Base-Backbone interact. energy: 0.218 local terms energy: -265.368776 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -912.448160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.448160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.648160 (E_RNA) where: Base-Base interactions energy: -584.498 where: short stacking energy: -276.165 Base-Backbone interact. energy: -0.407 local terms energy: -280.743340 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -84.714 Dist. restrs. and SS energy: -46.800 (S_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: 355 Temperature: 1.100000 Total energy: -692.475945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.475945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.075945 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -183.743 Base-Backbone interact. energy: -1.692 local terms energy: -206.440354 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -684.789065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.789065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.389065 (E_RNA) where: Base-Base interactions energy: -400.307 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.845 local terms energy: -233.236636 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: -50.400 (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: 355 Temperature: 1.200000 Total energy: -602.527766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.127766 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -150.818 Base-Backbone interact. energy: -1.833 local terms energy: -185.152697 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -570.220237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.620237 (E_RNA) where: Base-Base interactions energy: -305.075 where: short stacking energy: -140.413 Base-Backbone interact. energy: -1.086 local terms energy: -215.459988 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -465.895213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.295213 (E_RNA) where: Base-Base interactions energy: -243.831 where: short stacking energy: -136.655 Base-Backbone interact. energy: -2.181 local terms energy: -171.284121 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -423.158523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.158523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.758523 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -103.753 Base-Backbone interact. energy: -1.176 local terms energy: -165.892575 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -989.114882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.114882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.714882 (E_RNA) where: Base-Base interactions energy: -647.746 where: short stacking energy: -279.304 Base-Backbone interact. energy: -1.925 local terms energy: -289.043834 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -916.882515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.882515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.482515 (E_RNA) where: Base-Base interactions energy: -586.847 where: short stacking energy: -256.744 Base-Backbone interact. energy: -0.743 local terms energy: -278.892119 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -79.975 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -907.833660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.833660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.433660 (E_RNA) where: Base-Base interactions energy: -564.682 where: short stacking energy: -251.351 Base-Backbone interact. energy: 0.888 local terms energy: -293.639915 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -910.995223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.995223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.395223 (E_RNA) where: Base-Base interactions energy: -574.019 where: short stacking energy: -261.087 Base-Backbone interact. energy: -0.944 local terms energy: -287.432595 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -707.414910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.414910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.014910 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -177.496 Base-Backbone interact. energy: -0.842 local terms energy: -229.899992 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -690.281478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.281478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.881478 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -185.572 Base-Backbone interact. energy: 2.826 local terms energy: -229.630831 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -593.156177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756177 (E_RNA) where: Base-Base interactions energy: -331.544 where: short stacking energy: -168.885 Base-Backbone interact. energy: 3.096 local terms energy: -214.308707 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: -50.400 (S_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: 356 Temperature: 1.250000 Total energy: -580.708636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.708636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.708636 (E_RNA) where: Base-Base interactions energy: -336.463 where: short stacking energy: -133.995 Base-Backbone interact. energy: 1.649 local terms energy: -200.894723 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: -45.000 (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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -468.247979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.247979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.647979 (E_RNA) where: Base-Base interactions energy: -240.008 where: short stacking energy: -107.196 Base-Backbone interact. energy: -2.633 local terms energy: -177.006981 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -427.738249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.738249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.138249 (E_RNA) where: Base-Base interactions energy: -217.052 where: short stacking energy: -104.248 Base-Backbone interact. energy: -0.664 local terms energy: -161.422515 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -966.602694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.602694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.202694 (E_RNA) where: Base-Base interactions energy: -622.978 where: short stacking energy: -291.587 Base-Backbone interact. energy: -1.239 local terms energy: -291.985531 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -86.788 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -911.726398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.726398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.326398 (E_RNA) where: Base-Base interactions energy: -575.394 where: short stacking energy: -267.882 Base-Backbone interact. energy: -0.315 local terms energy: -285.617471 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -77.683 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -914.699773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.699773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.299773 (E_RNA) where: Base-Base interactions energy: -590.883 where: short stacking energy: -256.265 Base-Backbone interact. energy: 0.111 local terms energy: -273.527922 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -916.909030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.909030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.509030 (E_RNA) where: Base-Base interactions energy: -578.598 where: short stacking energy: -266.503 Base-Backbone interact. energy: -0.141 local terms energy: -287.769762 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -720.454729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.454729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.854729 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -189.072 Base-Backbone interact. energy: -1.733 local terms energy: -228.078780 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -662.978765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.978765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.578765 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -182.054 Base-Backbone interact. energy: -1.028 local terms energy: -219.869164 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -569.905543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905543 (E_RNA) where: Base-Base interactions energy: -313.104 where: short stacking energy: -152.706 Base-Backbone interact. energy: 0.057 local terms energy: -211.858372 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: -45.000 (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: 357 Temperature: 1.250000 Total energy: -571.748796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.748796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.148796 (E_RNA) where: Base-Base interactions energy: -331.613 where: short stacking energy: -144.425 Base-Backbone interact. energy: -1.220 local terms energy: -190.315633 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -432.565810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.565810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.165810 (E_RNA) where: Base-Base interactions energy: -208.815 where: short stacking energy: -105.773 Base-Backbone interact. energy: 1.004 local terms energy: -174.353917 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -441.028266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.028266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.628266 (E_RNA) where: Base-Base interactions energy: -207.686 where: short stacking energy: -83.187 Base-Backbone interact. energy: -0.397 local terms energy: -182.545075 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -953.122548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.122548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.722548 (E_RNA) where: Base-Base interactions energy: -612.216 where: short stacking energy: -272.222 Base-Backbone interact. energy: 0.395 local terms energy: -290.901625 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -940.790943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.790943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.390943 (E_RNA) where: Base-Base interactions energy: -594.640 where: short stacking energy: -258.408 Base-Backbone interact. energy: -1.079 local terms energy: -294.672459 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -87.072 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -912.420907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.420907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.020907 (E_RNA) where: Base-Base interactions energy: -592.965 where: short stacking energy: -256.916 Base-Backbone interact. energy: -0.447 local terms energy: -268.608817 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -915.445602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.445602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.045602 (E_RNA) where: Base-Base interactions energy: -578.216 where: short stacking energy: -260.947 Base-Backbone interact. energy: -1.941 local terms energy: -284.888819 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -85.212 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -725.736158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.736158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.136158 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -184.860 Base-Backbone interact. energy: -1.442 local terms energy: -237.996745 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -661.352116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.352116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.752116 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -182.860 Base-Backbone interact. energy: -1.202 local terms energy: -216.078794 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -607.304852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904852 (E_RNA) where: Base-Base interactions energy: -335.668 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.961 local terms energy: -220.275897 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -529.497521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.497521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897521 (E_RNA) where: Base-Base interactions energy: -287.667 where: short stacking energy: -144.531 Base-Backbone interact. energy: -1.473 local terms energy: -191.757468 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -451.307186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.307186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.907186 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -113.447 Base-Backbone interact. energy: -0.533 local terms energy: -173.042598 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -452.553969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.553969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.953969 (E_RNA) where: Base-Base interactions energy: -219.138 where: short stacking energy: -127.834 Base-Backbone interact. energy: 1.293 local terms energy: -186.108214 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -965.575815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.575815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.175815 (E_RNA) where: Base-Base interactions energy: -615.525 where: short stacking energy: -258.873 Base-Backbone interact. energy: -2.234 local terms energy: -297.416886 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -79.004 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -947.467766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.467766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.067766 (E_RNA) where: Base-Base interactions energy: -613.258 where: short stacking energy: -277.568 Base-Backbone interact. energy: -0.884 local terms energy: -282.925087 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -921.227276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.227276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.827276 (E_RNA) where: Base-Base interactions energy: -580.391 where: short stacking energy: -270.590 Base-Backbone interact. energy: -0.371 local terms energy: -290.065585 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -86.466 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -908.374348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.374348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.574348 (E_RNA) where: Base-Base interactions energy: -573.247 where: short stacking energy: -264.255 Base-Backbone interact. energy: -0.466 local terms energy: -287.861559 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -85.233 Dist. restrs. and SS energy: -46.800 (S_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: 359 Temperature: 1.100000 Total energy: -725.143283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.143283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.743283 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -206.385 Base-Backbone interact. energy: -0.213 local terms energy: -236.235771 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -678.208202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.208202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.608202 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -192.838 Base-Backbone interact. energy: 1.034 local terms energy: -242.795978 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -608.973089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.973089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373089 (E_RNA) where: Base-Base interactions energy: -354.364 where: short stacking energy: -173.710 Base-Backbone interact. energy: -1.236 local terms energy: -204.772905 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -443.130883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.130883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.730883 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.132 local terms energy: -199.720821 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -514.874698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.874698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.474698 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -133.848 Base-Backbone interact. energy: 1.635 local terms energy: -194.784916 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -405.781729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.781729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.981729 (E_RNA) where: Base-Base interactions energy: -189.784 where: short stacking energy: -99.684 Base-Backbone interact. energy: 0.360 local terms energy: -169.557886 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -951.737564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.737564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.137564 (E_RNA) where: Base-Base interactions energy: -611.929 where: short stacking energy: -273.759 Base-Backbone interact. energy: -0.303 local terms energy: -290.906041 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -933.750028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.750028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.350028 (E_RNA) where: Base-Base interactions energy: -597.421 where: short stacking energy: -272.352 Base-Backbone interact. energy: -0.550 local terms energy: -285.379542 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -87.109 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -940.220050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.220050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.820050 (E_RNA) where: Base-Base interactions energy: -597.690 where: short stacking energy: -275.723 Base-Backbone interact. energy: -0.742 local terms energy: -291.388086 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -86.812 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -892.010697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.010697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.210697 (E_RNA) where: Base-Base interactions energy: -558.898 where: short stacking energy: -261.599 Base-Backbone interact. energy: 0.102 local terms energy: -286.414430 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -85.374 Dist. restrs. and SS energy: -46.800 (S_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: 360 Temperature: 1.100000 Total energy: -707.648132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.648132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.048132 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.170 local terms energy: -228.300153 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -648.595660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.595660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195660 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -182.280 Base-Backbone interact. energy: 2.374 local terms energy: -206.186747 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -614.919988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.919988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519988 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.072 local terms energy: -205.137829 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: -50.400 (S_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: 360 Temperature: 1.250000 Total energy: -473.321710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.321710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.921710 (E_RNA) where: Base-Base interactions energy: -228.907 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.767 local terms energy: -193.246956 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -522.074567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.074567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.674567 (E_RNA) where: Base-Base interactions energy: -294.050 where: short stacking energy: -134.981 Base-Backbone interact. energy: -1.141 local terms energy: -176.483876 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -423.975722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.975722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.575722 (E_RNA) where: Base-Base interactions energy: -193.763 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.566 local terms energy: -179.246811 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -964.901018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.901018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.501018 (E_RNA) where: Base-Base interactions energy: -626.221 where: short stacking energy: -273.730 Base-Backbone interact. energy: -0.302 local terms energy: -287.978099 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -84.765 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -927.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.926239 (E_RNA) where: Base-Base interactions energy: -599.713 where: short stacking energy: -269.943 Base-Backbone interact. energy: -0.707 local terms energy: -276.506678 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -83.486 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -917.894998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.894998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.494998 (E_RNA) where: Base-Base interactions energy: -578.418 where: short stacking energy: -274.775 Base-Backbone interact. energy: -0.517 local terms energy: -288.559472 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -85.916 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -896.249462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.249462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.849462 (E_RNA) where: Base-Base interactions energy: -578.261 where: short stacking energy: -258.809 Base-Backbone interact. energy: -0.862 local terms energy: -266.726518 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -73.082 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -750.373503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.373503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.973503 (E_RNA) where: Base-Base interactions energy: -465.477 where: short stacking energy: -204.442 Base-Backbone interact. energy: 0.875 local terms energy: -235.371423 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -618.932398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.932398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532398 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.695 local terms energy: -205.579566 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: -50.400 (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: 361 Temperature: 1.200000 Total energy: -624.473633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.473633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073633 (E_RNA) where: Base-Base interactions energy: -358.105 where: short stacking energy: -164.670 Base-Backbone interact. energy: 5.335 local terms energy: -221.304146 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -511.462845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.462845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.262845 (E_RNA) where: Base-Base interactions energy: -286.928 where: short stacking energy: -122.610 Base-Backbone interact. energy: -0.725 local terms energy: -180.610757 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -429.013350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.013350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.613350 (E_RNA) where: Base-Base interactions energy: -214.727 where: short stacking energy: -125.366 Base-Backbone interact. energy: -0.595 local terms energy: -163.291986 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -444.147034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.147034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547034 (E_RNA) where: Base-Base interactions energy: -228.770 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.004 local terms energy: -166.772944 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -980.314669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.314669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.914669 (E_RNA) where: Base-Base interactions energy: -630.629 where: short stacking energy: -287.892 Base-Backbone interact. energy: -0.717 local terms energy: -298.568272 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -87.820 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -935.052793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.052793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.452793 (E_RNA) where: Base-Base interactions energy: -591.655 where: short stacking energy: -263.783 Base-Backbone interact. energy: -0.193 local terms energy: -294.605290 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -85.282 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -927.620371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.620371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.220371 (E_RNA) where: Base-Base interactions energy: -589.309 where: short stacking energy: -263.828 Base-Backbone interact. energy: -0.202 local terms energy: -287.709333 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -85.777 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -881.779441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.779441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.379441 (E_RNA) where: Base-Base interactions energy: -562.277 where: short stacking energy: -257.639 Base-Backbone interact. energy: -0.341 local terms energy: -268.760662 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -75.877 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -679.569956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.569956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.969956 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -197.953 Base-Backbone interact. energy: -1.289 local terms energy: -234.251803 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -684.501438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.501438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.101438 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -180.652 Base-Backbone interact. energy: -0.351 local terms energy: -212.816463 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: -50.400 (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: 362 Temperature: 1.200000 Total energy: -611.172839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.172839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772839 (E_RNA) where: Base-Base interactions energy: -366.223 where: short stacking energy: -165.651 Base-Backbone interact. energy: -2.091 local terms energy: -192.458711 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -530.334515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.334515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.934515 (E_RNA) where: Base-Base interactions energy: -285.884 where: short stacking energy: -144.322 Base-Backbone interact. energy: 0.217 local terms energy: -194.267758 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -509.426994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.426994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.826994 (E_RNA) where: Base-Base interactions energy: -262.579 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.550 local terms energy: -197.698016 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -435.578178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.578178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.978178 (E_RNA) where: Base-Base interactions energy: -215.229 where: short stacking energy: -114.377 Base-Backbone interact. energy: 2.180 local terms energy: -173.928313 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -983.356793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.356793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.956793 (E_RNA) where: Base-Base interactions energy: -631.525 where: short stacking energy: -278.128 Base-Backbone interact. energy: 0.371 local terms energy: -301.802191 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -82.590 Dist. restrs. and SS energy: -50.400 (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: 363 Temperature: 0.950000 Total energy: -941.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.620542 (E_RNA) where: Base-Base interactions energy: -600.089 where: short stacking energy: -257.304 Base-Backbone interact. energy: -1.142 local terms energy: -289.389572 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -64.058 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -946.159625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.159625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.759625 (E_RNA) where: Base-Base interactions energy: -599.241 where: short stacking energy: -283.767 Base-Backbone interact. energy: -0.351 local terms energy: -296.167400 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -84.458 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -885.787324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.787324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.987324 (E_RNA) where: Base-Base interactions energy: -560.157 where: short stacking energy: -255.881 Base-Backbone interact. energy: -0.894 local terms energy: -277.936161 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: -46.800 (S_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: 363 Temperature: 1.100000 Total energy: -684.434952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.434952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.034952 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -206.584 Base-Backbone interact. energy: -0.469 local terms energy: -238.664345 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -691.236749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.236749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.636749 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -188.795 Base-Backbone interact. energy: -2.131 local terms energy: -217.037645 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -667.190489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.190489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.790489 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -156.909 Base-Backbone interact. energy: 0.810 local terms energy: -211.300745 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -523.508039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.708039 (E_RNA) where: Base-Base interactions energy: -270.820 where: short stacking energy: -134.927 Base-Backbone interact. energy: -2.435 local terms energy: -203.453418 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -448.041274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.041274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.441274 (E_RNA) where: Base-Base interactions energy: -227.429 where: short stacking energy: -119.371 Base-Backbone interact. energy: 1.151 local terms energy: -173.163145 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -438.866474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.866474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.466474 (E_RNA) where: Base-Base interactions energy: -210.695 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.895 local terms energy: -176.876568 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -984.914682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.914682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.314682 (E_RNA) where: Base-Base interactions energy: -635.569 where: short stacking energy: -276.602 Base-Backbone interact. energy: -0.173 local terms energy: -300.572835 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -88.341 Dist. restrs. and SS energy: -48.600 (S_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: -960.416413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.416413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.816413 (E_RNA) where: Base-Base interactions energy: -606.375 where: short stacking energy: -265.686 Base-Backbone interact. energy: -1.135 local terms energy: -304.306317 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -86.590 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -919.297409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.297409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.897409 (E_RNA) where: Base-Base interactions energy: -588.910 where: short stacking energy: -268.175 Base-Backbone interact. energy: -0.501 local terms energy: -279.485961 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -83.551 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -896.552431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.552431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.152431 (E_RNA) where: Base-Base interactions energy: -564.304 where: short stacking energy: -241.373 Base-Backbone interact. energy: -0.098 local terms energy: -281.750872 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -82.086 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -716.880527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.880527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.480527 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -193.257 Base-Backbone interact. energy: -1.098 local terms energy: -227.769044 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -665.104941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.104941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.704941 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -195.531 Base-Backbone interact. energy: -1.584 local terms energy: -223.530654 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -730.144493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.144493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.744493 (E_RNA) where: Base-Base interactions energy: -489.341 where: short stacking energy: -201.216 Base-Backbone interact. energy: 0.587 local terms energy: -190.990375 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -516.796558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396558 (E_RNA) where: Base-Base interactions energy: -251.103 where: short stacking energy: -128.870 Base-Backbone interact. energy: -1.086 local terms energy: -214.207647 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -449.539309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.539309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.939309 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -128.349 Base-Backbone interact. energy: -0.966 local terms energy: -176.829064 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -423.539548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.539548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.139548 (E_RNA) where: Base-Base interactions energy: -215.105 where: short stacking energy: -111.427 Base-Backbone interact. energy: -1.059 local terms energy: -156.974974 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1002.112665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.112665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.712665 (E_RNA) where: Base-Base interactions energy: -648.488 where: short stacking energy: -292.437 Base-Backbone interact. energy: -0.085 local terms energy: -303.139804 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -88.891 Dist. restrs. and SS energy: -50.400 (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: 365 Temperature: 0.950000 Total energy: -948.393200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.393200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.993200 (E_RNA) where: Base-Base interactions energy: -603.021 where: short stacking energy: -280.493 Base-Backbone interact. energy: -0.749 local terms energy: -294.222982 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -85.550 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -926.097381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.097381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.697381 (E_RNA) where: Base-Base interactions energy: -581.620 where: short stacking energy: -265.422 Base-Backbone interact. energy: -1.258 local terms energy: -292.818816 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -88.829 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -906.907760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.907760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.507760 (E_RNA) where: Base-Base interactions energy: -589.956 where: short stacking energy: -279.523 Base-Backbone interact. energy: -1.322 local terms energy: -265.229108 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -757.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.381576 (E_RNA) where: Base-Base interactions energy: -479.323 where: short stacking energy: -215.805 Base-Backbone interact. energy: 0.911 local terms energy: -228.969141 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -751.516268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.516268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.116268 (E_RNA) where: Base-Base interactions energy: -499.059 where: short stacking energy: -192.813 Base-Backbone interact. energy: 2.705 local terms energy: -204.761999 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -634.612007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.612007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212007 (E_RNA) where: Base-Base interactions energy: -368.355 where: short stacking energy: -180.777 Base-Backbone interact. energy: -1.001 local terms energy: -214.855309 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -492.840062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.840062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.440062 (E_RNA) where: Base-Base interactions energy: -274.994 where: short stacking energy: -138.416 Base-Backbone interact. energy: 3.336 local terms energy: -170.781901 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -469.607035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.607035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.207035 (E_RNA) where: Base-Base interactions energy: -235.494 where: short stacking energy: -119.462 Base-Backbone interact. energy: 2.606 local terms energy: -186.319115 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -421.920258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.920258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320258 (E_RNA) where: Base-Base interactions energy: -206.646 where: short stacking energy: -89.655 Base-Backbone interact. energy: -0.645 local terms energy: -166.028596 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -971.514995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.514995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.114995 (E_RNA) where: Base-Base interactions energy: -621.542 where: short stacking energy: -280.149 Base-Backbone interact. energy: 0.696 local terms energy: -300.269208 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -958.965144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.965144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.365144 (E_RNA) where: Base-Base interactions energy: -604.376 where: short stacking energy: -271.122 Base-Backbone interact. energy: -0.353 local terms energy: -305.636110 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -46.077 tors. eta vs tors. theta energy: -86.223 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -912.975100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.975100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.575100 (E_RNA) where: Base-Base interactions energy: -584.650 where: short stacking energy: -265.272 Base-Backbone interact. energy: -1.328 local terms energy: -276.597008 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -79.938 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -904.553826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.553826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.753826 (E_RNA) where: Base-Base interactions energy: -570.236 where: short stacking energy: -266.452 Base-Backbone interact. energy: 3.738 local terms energy: -291.255614 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: -46.800 (S_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: 366 Temperature: 1.100000 Total energy: -768.374555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.374555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.774555 (E_RNA) where: Base-Base interactions energy: -499.008 where: short stacking energy: -213.122 Base-Backbone interact. energy: -0.032 local terms energy: -220.734384 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -782.310030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.310030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.710030 (E_RNA) where: Base-Base interactions energy: -491.751 where: short stacking energy: -221.066 Base-Backbone interact. energy: -1.375 local terms energy: -240.584210 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -603.933229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.533229 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -170.279 Base-Backbone interact. energy: 1.345 local terms energy: -213.086877 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -510.602281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.202281 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.314 local terms energy: -198.423317 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -454.848836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.848836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.248836 (E_RNA) where: Base-Base interactions energy: -230.230 where: short stacking energy: -106.783 Base-Backbone interact. energy: -1.047 local terms energy: -174.972067 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -425.436296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.436296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.036296 (E_RNA) where: Base-Base interactions energy: -195.031 where: short stacking energy: -106.434 Base-Backbone interact. energy: -1.826 local terms energy: -178.179066 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -965.861942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.861942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.461942 (E_RNA) where: Base-Base interactions energy: -615.729 where: short stacking energy: -288.131 Base-Backbone interact. energy: -1.190 local terms energy: -298.543276 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -86.180 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -961.383209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.383209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.983209 (E_RNA) where: Base-Base interactions energy: -614.210 where: short stacking energy: -282.978 Base-Backbone interact. energy: 0.630 local terms energy: -297.403418 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -921.485848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.485848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.085848 (E_RNA) where: Base-Base interactions energy: -575.635 where: short stacking energy: -259.184 Base-Backbone interact. energy: -0.073 local terms energy: -295.377777 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -81.995 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -931.600686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.600686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.200686 (E_RNA) where: Base-Base interactions energy: -582.733 where: short stacking energy: -270.465 Base-Backbone interact. energy: -0.247 local terms energy: -298.220759 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -88.793 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -788.906978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.906978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.506978 (E_RNA) where: Base-Base interactions energy: -497.508 where: short stacking energy: -212.738 Base-Backbone interact. energy: -1.700 local terms energy: -239.299758 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -756.909514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.909514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.109514 (E_RNA) where: Base-Base interactions energy: -493.959 where: short stacking energy: -221.736 Base-Backbone interact. energy: -0.919 local terms energy: -215.231484 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -628.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860897 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -186.418 Base-Backbone interact. energy: -0.569 local terms energy: -213.350878 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -480.695607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.695607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.095607 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -133.036 Base-Backbone interact. energy: -1.133 local terms energy: -178.359876 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -501.002134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.402134 (E_RNA) where: Base-Base interactions energy: -257.981 where: short stacking energy: -125.848 Base-Backbone interact. energy: 2.992 local terms energy: -197.413454 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -439.472198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.472198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.072198 (E_RNA) where: Base-Base interactions energy: -242.162 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.062 local terms energy: -146.848447 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -980.519720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.519720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.119720 (E_RNA) where: Base-Base interactions energy: -625.910 where: short stacking energy: -287.307 Base-Backbone interact. energy: -0.927 local terms energy: -303.282978 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -946.808693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.808693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.408693 (E_RNA) where: Base-Base interactions energy: -598.676 where: short stacking energy: -270.986 Base-Backbone interact. energy: -0.567 local terms energy: -297.165487 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -86.596 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -940.468749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.468749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.068749 (E_RNA) where: Base-Base interactions energy: -594.973 where: short stacking energy: -288.775 Base-Backbone interact. energy: -0.270 local terms energy: -294.825044 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -922.193774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.193774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.593774 (E_RNA) where: Base-Base interactions energy: -588.043 where: short stacking energy: -265.067 Base-Backbone interact. energy: -0.714 local terms energy: -284.836816 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -780.033998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.033998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.633998 (E_RNA) where: Base-Base interactions energy: -495.244 where: short stacking energy: -207.982 Base-Backbone interact. energy: 0.660 local terms energy: -235.050150 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -741.891353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.891353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.291353 (E_RNA) where: Base-Base interactions energy: -471.973 where: short stacking energy: -204.633 Base-Backbone interact. energy: -0.985 local terms energy: -220.333243 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -631.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305793 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -187.126 Base-Backbone interact. energy: -1.838 local terms energy: -208.161888 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -447.805846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.805846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.405846 (E_RNA) where: Base-Base interactions energy: -205.271 where: short stacking energy: -114.643 Base-Backbone interact. energy: -1.466 local terms energy: -190.668712 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -488.747466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.747466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.147466 (E_RNA) where: Base-Base interactions energy: -260.492 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.761 local terms energy: -178.893642 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -443.290367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.290367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.890367 (E_RNA) where: Base-Base interactions energy: -235.397 where: short stacking energy: -114.509 Base-Backbone interact. energy: 1.418 local terms energy: -158.911046 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -957.525108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.525108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.125108 (E_RNA) where: Base-Base interactions energy: -620.256 where: short stacking energy: -273.436 Base-Backbone interact. energy: -1.770 local terms energy: -285.099609 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -86.282 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -953.076401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.076401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.676401 (E_RNA) where: Base-Base interactions energy: -602.141 where: short stacking energy: -280.085 Base-Backbone interact. energy: -0.162 local terms energy: -300.373327 where: bonds (distance) C4'-P energy: -59.869 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -86.685 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -933.739494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.739494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.139494 (E_RNA) where: Base-Base interactions energy: -587.564 where: short stacking energy: -275.105 Base-Backbone interact. energy: -0.117 local terms energy: -297.458914 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -92.704 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -899.125020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.125020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.325020 (E_RNA) where: Base-Base interactions energy: -567.339 where: short stacking energy: -253.576 Base-Backbone interact. energy: -0.671 local terms energy: -284.315493 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -78.864 Dist. restrs. and SS energy: -46.800 (S_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: 369 Temperature: 1.100000 Total energy: -775.853264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.853264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.453264 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -202.002 Base-Backbone interact. energy: -1.118 local terms energy: -248.939135 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -740.208241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.208241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.808241 (E_RNA) where: Base-Base interactions energy: -478.254 where: short stacking energy: -204.272 Base-Backbone interact. energy: -0.791 local terms energy: -210.763060 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -630.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893096 (E_RNA) where: Base-Base interactions energy: -377.693 where: short stacking energy: -161.079 Base-Backbone interact. energy: 2.577 local terms energy: -206.777139 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -485.786441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.186441 (E_RNA) where: Base-Base interactions energy: -244.821 where: short stacking energy: -133.208 Base-Backbone interact. energy: 0.340 local terms energy: -192.705837 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -436.964637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.964637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.364637 (E_RNA) where: Base-Base interactions energy: -207.615 where: short stacking energy: -113.429 Base-Backbone interact. energy: -2.553 local terms energy: -178.196807 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -436.279454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.279454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.879454 (E_RNA) where: Base-Base interactions energy: -225.337 where: short stacking energy: -108.573 Base-Backbone interact. energy: -2.740 local terms energy: -157.802047 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -973.332894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.332894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.932894 (E_RNA) where: Base-Base interactions energy: -603.899 where: short stacking energy: -285.034 Base-Backbone interact. energy: -0.149 local terms energy: -318.884475 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -87.964 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -937.363335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.363335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.963335 (E_RNA) where: Base-Base interactions energy: -604.070 where: short stacking energy: -271.795 Base-Backbone interact. energy: -1.182 local terms energy: -281.711922 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -920.337523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.337523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.937523 (E_RNA) where: Base-Base interactions energy: -590.703 where: short stacking energy: -261.400 Base-Backbone interact. energy: -0.727 local terms energy: -278.507933 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -890.555903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.555903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.155903 (E_RNA) where: Base-Base interactions energy: -563.510 where: short stacking energy: -256.710 Base-Backbone interact. energy: -0.555 local terms energy: -276.090589 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -771.452880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.452880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.052880 (E_RNA) where: Base-Base interactions energy: -475.585 where: short stacking energy: -194.446 Base-Backbone interact. energy: -1.343 local terms energy: -244.125278 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -738.474528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.474528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.074528 (E_RNA) where: Base-Base interactions energy: -452.709 where: short stacking energy: -194.278 Base-Backbone interact. energy: -0.346 local terms energy: -235.019800 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -626.219531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.219531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.819531 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -173.875 Base-Backbone interact. energy: 0.400 local terms energy: -203.039125 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -497.367072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.367072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.767072 (E_RNA) where: Base-Base interactions energy: -242.742 where: short stacking energy: -117.946 Base-Backbone interact. energy: -1.486 local terms energy: -204.539610 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -453.756985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.756985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.356985 (E_RNA) where: Base-Base interactions energy: -263.172 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.730 local terms energy: -139.454336 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -438.622928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.622928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.222928 (E_RNA) where: Base-Base interactions energy: -194.827 where: short stacking energy: -110.100 Base-Backbone interact. energy: 0.893 local terms energy: -194.289070 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -966.457461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.457461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.057461 (E_RNA) where: Base-Base interactions energy: -609.850 where: short stacking energy: -276.730 Base-Backbone interact. energy: -0.149 local terms energy: -306.058742 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -63.904 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -86.212 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -939.792087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.792087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.392087 (E_RNA) where: Base-Base interactions energy: -589.012 where: short stacking energy: -266.963 Base-Backbone interact. energy: -0.262 local terms energy: -300.118055 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -82.221 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -935.770020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.770020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.370020 (E_RNA) where: Base-Base interactions energy: -607.747 where: short stacking energy: -265.219 Base-Backbone interact. energy: -0.786 local terms energy: -276.836882 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -81.433 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -876.113552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.113552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.513552 (E_RNA) where: Base-Base interactions energy: -563.174 where: short stacking energy: -250.280 Base-Backbone interact. energy: -0.657 local terms energy: -263.683293 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -743.175432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.175432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.775432 (E_RNA) where: Base-Base interactions energy: -454.883 where: short stacking energy: -184.990 Base-Backbone interact. energy: -1.858 local terms energy: -236.034864 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -757.511235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.511235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.111235 (E_RNA) where: Base-Base interactions energy: -463.425 where: short stacking energy: -198.667 Base-Backbone interact. energy: -0.407 local terms energy: -243.279097 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -606.649823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249823 (E_RNA) where: Base-Base interactions energy: -345.352 where: short stacking energy: -159.119 Base-Backbone interact. energy: 0.228 local terms energy: -211.125005 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -466.748255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.748255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.348255 (E_RNA) where: Base-Base interactions energy: -222.476 where: short stacking energy: -116.208 Base-Backbone interact. energy: 0.190 local terms energy: -194.061901 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -478.473474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.073474 (E_RNA) where: Base-Base interactions energy: -251.431 where: short stacking energy: -125.671 Base-Backbone interact. energy: -1.415 local terms energy: -175.227923 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -419.838804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.838804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.038804 (E_RNA) where: Base-Base interactions energy: -208.821 where: short stacking energy: -106.034 Base-Backbone interact. energy: -1.390 local terms energy: -162.827695 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: -46.800 (S_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: 372 Temperature: 0.900000 Total energy: -964.722432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.722432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.322432 (E_RNA) where: Base-Base interactions energy: -622.518 where: short stacking energy: -288.265 Base-Backbone interact. energy: -0.164 local terms energy: -291.639595 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -90.396 Dist. restrs. and SS energy: -50.400 (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: 372 Temperature: 0.950000 Total energy: -938.305887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.305887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.705887 (E_RNA) where: Base-Base interactions energy: -601.402 where: short stacking energy: -273.116 Base-Backbone interact. energy: -0.449 local terms energy: -287.855283 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -83.158 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -932.612741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.612741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.212741 (E_RNA) where: Base-Base interactions energy: -599.144 where: short stacking energy: -285.975 Base-Backbone interact. energy: 0.209 local terms energy: -283.277463 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -86.394 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -855.697988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.697988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.097988 (E_RNA) where: Base-Base interactions energy: -539.053 where: short stacking energy: -254.369 Base-Backbone interact. energy: 1.094 local terms energy: -269.139844 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -779.944094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.944094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.344094 (E_RNA) where: Base-Base interactions energy: -471.734 where: short stacking energy: -212.475 Base-Backbone interact. energy: -0.495 local terms energy: -259.115733 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -764.556286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.556286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.956286 (E_RNA) where: Base-Base interactions energy: -494.754 where: short stacking energy: -201.308 Base-Backbone interact. energy: -0.098 local terms energy: -221.104150 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -609.257908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.257908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657908 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.845 local terms energy: -190.449869 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -461.402430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.402430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.002430 (E_RNA) where: Base-Base interactions energy: -226.100 where: short stacking energy: -120.639 Base-Backbone interact. energy: -1.327 local terms energy: -183.574982 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -439.326860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.326860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.926860 (E_RNA) where: Base-Base interactions energy: -211.506 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.362 local terms energy: -177.058372 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -426.448817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.448817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.448817 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -114.624 Base-Backbone interact. energy: -1.044 local terms energy: -180.678947 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: -45.000 (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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -993.880958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.880958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.480958 (E_RNA) where: Base-Base interactions energy: -634.107 where: short stacking energy: -299.866 Base-Backbone interact. energy: -0.635 local terms energy: -308.739278 where: bonds (distance) C4'-P energy: -60.905 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -954.702682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.702682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.302682 (E_RNA) where: Base-Base interactions energy: -603.043 where: short stacking energy: -277.058 Base-Backbone interact. energy: 0.037 local terms energy: -301.297199 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -90.202 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -922.365313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.365313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.965313 (E_RNA) where: Base-Base interactions energy: -593.049 where: short stacking energy: -268.433 Base-Backbone interact. energy: -0.344 local terms energy: -278.572513 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -82.057 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -790.636974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.636974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.036974 (E_RNA) where: Base-Base interactions energy: -506.044 where: short stacking energy: -209.431 Base-Backbone interact. energy: 0.139 local terms energy: -236.132044 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -807.403581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.403581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.003581 (E_RNA) where: Base-Base interactions energy: -513.301 where: short stacking energy: -235.868 Base-Backbone interact. energy: -0.848 local terms energy: -242.853785 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -729.373610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.373610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.573610 (E_RNA) where: Base-Base interactions energy: -455.727 where: short stacking energy: -195.366 Base-Backbone interact. energy: 0.162 local terms energy: -227.008687 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -629.583432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.583432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983432 (E_RNA) where: Base-Base interactions energy: -365.828 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.641 local terms energy: -214.515108 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -532.149114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.749114 (E_RNA) where: Base-Base interactions energy: -288.460 where: short stacking energy: -154.020 Base-Backbone interact. energy: 4.294 local terms energy: -197.582593 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -442.843759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.843759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.443759 (E_RNA) where: Base-Base interactions energy: -218.847 where: short stacking energy: -120.763 Base-Backbone interact. energy: -0.212 local terms energy: -173.385059 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -437.501459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.501459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.101459 (E_RNA) where: Base-Base interactions energy: -232.805 where: short stacking energy: -127.480 Base-Backbone interact. energy: 0.879 local terms energy: -155.175187 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -970.994164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.994164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.594164 (E_RNA) where: Base-Base interactions energy: -616.853 where: short stacking energy: -280.735 Base-Backbone interact. energy: 0.263 local terms energy: -304.003531 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -89.337 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -938.088177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.088177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.688177 (E_RNA) where: Base-Base interactions energy: -602.971 where: short stacking energy: -266.523 Base-Backbone interact. energy: -0.398 local terms energy: -284.318643 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -84.681 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -909.473197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.473197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.073197 (E_RNA) where: Base-Base interactions energy: -568.731 where: short stacking energy: -264.564 Base-Backbone interact. energy: -0.100 local terms energy: -290.241942 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -811.853060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.853060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.453060 (E_RNA) where: Base-Base interactions energy: -511.998 where: short stacking energy: -243.344 Base-Backbone interact. energy: -0.181 local terms energy: -249.274160 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -778.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.674524 (E_RNA) where: Base-Base interactions energy: -506.731 where: short stacking energy: -229.627 Base-Backbone interact. energy: -1.942 local terms energy: -221.001370 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -810.168578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.168578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.568578 (E_RNA) where: Base-Base interactions energy: -488.935 where: short stacking energy: -231.935 Base-Backbone interact. energy: -0.133 local terms energy: -272.500710 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -602.009950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609950 (E_RNA) where: Base-Base interactions energy: -338.526 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.699 local terms energy: -212.384258 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -495.717587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.717587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.917587 (E_RNA) where: Base-Base interactions energy: -279.981 where: short stacking energy: -140.382 Base-Backbone interact. energy: 0.817 local terms energy: -169.753838 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -454.251395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.251395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.851395 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -117.327 Base-Backbone interact. energy: 0.095 local terms energy: -179.853253 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -422.051841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.051841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451841 (E_RNA) where: Base-Base interactions energy: -190.127 where: short stacking energy: -98.562 Base-Backbone interact. energy: -0.038 local terms energy: -183.286302 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -986.803771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.803771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.403771 (E_RNA) where: Base-Base interactions energy: -623.355 where: short stacking energy: -282.223 Base-Backbone interact. energy: 0.303 local terms energy: -313.351924 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -93.402 Dist. restrs. and SS energy: -50.400 (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: 375 Temperature: 0.950000 Total energy: -919.692804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.692804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.092804 (E_RNA) where: Base-Base interactions energy: -600.515 where: short stacking energy: -266.676 Base-Backbone interact. energy: 0.229 local terms energy: -270.806421 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -920.979026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.979026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.579026 (E_RNA) where: Base-Base interactions energy: -595.254 where: short stacking energy: -254.360 Base-Backbone interact. energy: -0.525 local terms energy: -274.799957 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -783.663809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.663809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.263809 (E_RNA) where: Base-Base interactions energy: -491.227 where: short stacking energy: -206.113 Base-Backbone interact. energy: -2.812 local terms energy: -239.224973 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -778.163443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.163443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.563443 (E_RNA) where: Base-Base interactions energy: -518.547 where: short stacking energy: -221.821 Base-Backbone interact. energy: 0.633 local terms energy: -211.650275 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -800.478682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.478682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.078682 (E_RNA) where: Base-Base interactions energy: -506.862 where: short stacking energy: -229.636 Base-Backbone interact. energy: -0.661 local terms energy: -242.555202 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -74.513 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -645.534799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.534799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934799 (E_RNA) where: Base-Base interactions energy: -371.853 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.580 local terms energy: -224.501766 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -521.108604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.108604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.508604 (E_RNA) where: Base-Base interactions energy: -263.262 where: short stacking energy: -126.823 Base-Backbone interact. energy: 1.850 local terms energy: -211.096991 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -472.616898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.616898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.016898 (E_RNA) where: Base-Base interactions energy: -240.254 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.110 local terms energy: -183.653294 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -412.295638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.295638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.895638 (E_RNA) where: Base-Base interactions energy: -189.926 where: short stacking energy: -89.050 Base-Backbone interact. energy: -0.805 local terms energy: -171.164608 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -998.642760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.642760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.242760 (E_RNA) where: Base-Base interactions energy: -635.155 where: short stacking energy: -287.140 Base-Backbone interact. energy: -0.771 local terms energy: -312.316099 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -94.379 Dist. restrs. and SS energy: -50.400 (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: 376 Temperature: 0.950000 Total energy: -930.349600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.349600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.749600 (E_RNA) where: Base-Base interactions energy: -604.172 where: short stacking energy: -279.247 Base-Backbone interact. energy: -0.167 local terms energy: -277.411127 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -912.553243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.553243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.153243 (E_RNA) where: Base-Base interactions energy: -579.776 where: short stacking energy: -245.937 Base-Backbone interact. energy: -0.320 local terms energy: -282.056889 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -82.159 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -781.342603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.342603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.742603 (E_RNA) where: Base-Base interactions energy: -490.045 where: short stacking energy: -199.777 Base-Backbone interact. energy: -0.264 local terms energy: -242.433605 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -782.897983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.897983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.497983 (E_RNA) where: Base-Base interactions energy: -494.458 where: short stacking energy: -205.604 Base-Backbone interact. energy: -0.976 local terms energy: -237.063717 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -718.848460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.848460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.448460 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -199.452 Base-Backbone interact. energy: 1.682 local terms energy: -234.562702 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -648.521052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.521052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921052 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -173.473 Base-Backbone interact. energy: -1.122 local terms energy: -213.697770 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -508.939859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.939859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.539859 (E_RNA) where: Base-Base interactions energy: -263.976 where: short stacking energy: -138.571 Base-Backbone interact. energy: 0.560 local terms energy: -195.123799 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -476.499968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.099968 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -126.405 Base-Backbone interact. energy: -1.350 local terms energy: -179.884495 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -417.294790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.294790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.694790 (E_RNA) where: Base-Base interactions energy: -198.625 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.707 local terms energy: -169.363470 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -998.018812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.018812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.618812 (E_RNA) where: Base-Base interactions energy: -636.038 where: short stacking energy: -288.744 Base-Backbone interact. energy: -0.104 local terms energy: -311.476810 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -63.279 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -93.774 Dist. restrs. and SS energy: -50.400 (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: 377 Temperature: 0.950000 Total energy: -939.782454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.782454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.382454 (E_RNA) where: Base-Base interactions energy: -595.325 where: short stacking energy: -270.280 Base-Backbone interact. energy: 0.271 local terms energy: -294.329378 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -87.752 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -941.867886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.867886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.467886 (E_RNA) where: Base-Base interactions energy: -611.114 where: short stacking energy: -272.583 Base-Backbone interact. energy: -0.328 local terms energy: -280.025910 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -826.047176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.047176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.647176 (E_RNA) where: Base-Base interactions energy: -543.160 where: short stacking energy: -225.996 Base-Backbone interact. energy: 1.228 local terms energy: -233.715433 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -66.093 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -789.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.857890 (E_RNA) where: Base-Base interactions energy: -490.023 where: short stacking energy: -214.467 Base-Backbone interact. energy: 1.073 local terms energy: -251.908403 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -55.259 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -682.155840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.155840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.755840 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -180.650 Base-Backbone interact. energy: 0.208 local terms energy: -227.500099 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -642.137725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.137725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.737725 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -176.533 Base-Backbone interact. energy: -1.822 local terms energy: -212.731605 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: -50.400 (S_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: 377 Temperature: 1.250000 Total energy: -537.719660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.719660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.119660 (E_RNA) where: Base-Base interactions energy: -289.710 where: short stacking energy: -142.336 Base-Backbone interact. energy: 1.741 local terms energy: -201.150161 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -440.719503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.719503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.319503 (E_RNA) where: Base-Base interactions energy: -213.401 where: short stacking energy: -106.698 Base-Backbone interact. energy: -1.203 local terms energy: -175.715727 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -417.987650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.987650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.387650 (E_RNA) where: Base-Base interactions energy: -208.473 where: short stacking energy: -100.676 Base-Backbone interact. energy: 0.843 local terms energy: -161.757392 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1000.317250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.317250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.917250 (E_RNA) where: Base-Base interactions energy: -626.149 where: short stacking energy: -280.051 Base-Backbone interact. energy: -0.595 local terms energy: -323.173414 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -90.285 Dist. restrs. and SS energy: -50.400 (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: 378 Temperature: 0.950000 Total energy: -931.485156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.485156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.085156 (E_RNA) where: Base-Base interactions energy: -592.723 where: short stacking energy: -273.911 Base-Backbone interact. energy: -0.704 local terms energy: -287.657406 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -62.483 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -80.266 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -903.643169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.643169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.243169 (E_RNA) where: Base-Base interactions energy: -559.452 where: short stacking energy: -249.219 Base-Backbone interact. energy: -0.272 local terms energy: -293.519591 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -800.733047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.733047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.333047 (E_RNA) where: Base-Base interactions energy: -522.739 where: short stacking energy: -233.498 Base-Backbone interact. energy: 0.077 local terms energy: -236.671055 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: -41.400 (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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -781.981787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.981787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.381787 (E_RNA) where: Base-Base interactions energy: -510.591 where: short stacking energy: -221.207 Base-Backbone interact. energy: 3.200 local terms energy: -225.990883 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -653.893674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.893674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293674 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.832 local terms energy: -218.931644 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -641.485410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.485410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085410 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.585 local terms energy: -228.164826 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: -50.400 (S_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: 378 Temperature: 1.250000 Total energy: -510.718935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.718935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318935 (E_RNA) where: Base-Base interactions energy: -253.651 where: short stacking energy: -117.188 Base-Backbone interact. energy: -1.096 local terms energy: -205.571887 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -440.735062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.735062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.735062 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.592 local terms energy: -186.157868 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -412.693692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.693692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.093692 (E_RNA) where: Base-Base interactions energy: -201.375 where: short stacking energy: -100.326 Base-Backbone interact. energy: -1.499 local terms energy: -161.219789 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -985.491555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.491555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.891555 (E_RNA) where: Base-Base interactions energy: -634.721 where: short stacking energy: -295.089 Base-Backbone interact. energy: -0.354 local terms energy: -301.816589 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -94.227 Dist. restrs. and SS energy: -48.600 (S_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: 379 Temperature: 0.950000 Total energy: -937.654033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.654033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.254033 (E_RNA) where: Base-Base interactions energy: -596.732 where: short stacking energy: -270.130 Base-Backbone interact. energy: -0.306 local terms energy: -290.216271 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -80.732 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -932.537127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.537127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.137127 (E_RNA) where: Base-Base interactions energy: -590.009 where: short stacking energy: -275.636 Base-Backbone interact. energy: -1.006 local terms energy: -291.122525 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -791.063559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.063559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.663559 (E_RNA) where: Base-Base interactions energy: -508.711 where: short stacking energy: -200.874 Base-Backbone interact. energy: 1.002 local terms energy: -232.954659 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -752.030469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.030469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.630469 (E_RNA) where: Base-Base interactions energy: -456.745 where: short stacking energy: -204.878 Base-Backbone interact. energy: -2.719 local terms energy: -242.166199 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -662.114191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.114191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.714191 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -179.962 Base-Backbone interact. energy: 0.376 local terms energy: -229.196278 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -609.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953900 (E_RNA) where: Base-Base interactions energy: -352.143 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.099 local terms energy: -208.711129 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -525.689487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.289487 (E_RNA) where: Base-Base interactions energy: -286.224 where: short stacking energy: -153.613 Base-Backbone interact. energy: 2.442 local terms energy: -191.507364 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -495.079123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.079123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.679123 (E_RNA) where: Base-Base interactions energy: -250.339 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.031 local terms energy: -194.309519 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -438.627061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.627061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.227061 (E_RNA) where: Base-Base interactions energy: -208.285 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.596 local terms energy: -179.345354 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -987.125231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.125231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.725231 (E_RNA) where: Base-Base interactions energy: -623.917 where: short stacking energy: -289.694 Base-Backbone interact. energy: -0.999 local terms energy: -311.809207 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -95.131 Dist. restrs. and SS energy: -50.400 (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: 380 Temperature: 0.950000 Total energy: -950.594517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.594517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.194517 (E_RNA) where: Base-Base interactions energy: -606.256 where: short stacking energy: -271.928 Base-Backbone interact. energy: -0.746 local terms energy: -293.192611 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -52.437 tors. eta vs tors. theta energy: -80.193 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -916.498873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.498873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.898873 (E_RNA) where: Base-Base interactions energy: -576.803 where: short stacking energy: -257.355 Base-Backbone interact. energy: -1.095 local terms energy: -290.000674 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -813.098305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.098305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.698305 (E_RNA) where: Base-Base interactions energy: -506.136 where: short stacking energy: -205.359 Base-Backbone interact. energy: -1.434 local terms energy: -255.128478 where: bonds (distance) C4'-P energy: -59.270 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -754.133012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.133012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.333012 (E_RNA) where: Base-Base interactions energy: -468.710 where: short stacking energy: -197.620 Base-Backbone interact. energy: -0.820 local terms energy: -237.803664 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -676.548575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.548575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.148575 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -189.933 Base-Backbone interact. energy: -0.754 local terms energy: -230.297861 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -55.476 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -587.282562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882562 (E_RNA) where: Base-Base interactions energy: -338.187 where: short stacking energy: -149.474 Base-Backbone interact. energy: -1.106 local terms energy: -197.589936 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: -50.400 (S_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: 380 Temperature: 1.250000 Total energy: -525.412235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.412235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012235 (E_RNA) where: Base-Base interactions energy: -274.782 where: short stacking energy: -127.000 Base-Backbone interact. energy: 2.008 local terms energy: -202.238129 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -447.833730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.833730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.433730 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -112.502 Base-Backbone interact. energy: 0.276 local terms energy: -175.137777 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -439.257336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.257336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.657336 (E_RNA) where: Base-Base interactions energy: -210.854 where: short stacking energy: -113.658 Base-Backbone interact. energy: -1.042 local terms energy: -178.761615 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -986.394210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.394210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.994210 (E_RNA) where: Base-Base interactions energy: -624.327 where: short stacking energy: -288.786 Base-Backbone interact. energy: -0.423 local terms energy: -311.243659 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: -50.400 (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: 381 Temperature: 0.950000 Total energy: -924.709095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.709095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.309095 (E_RNA) where: Base-Base interactions energy: -596.355 where: short stacking energy: -263.548 Base-Backbone interact. energy: -0.681 local terms energy: -277.272903 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -930.672668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.672668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.272668 (E_RNA) where: Base-Base interactions energy: -606.893 where: short stacking energy: -266.594 Base-Backbone interact. energy: -0.259 local terms energy: -273.120617 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -82.704 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -740.258564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.258564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.658564 (E_RNA) where: Base-Base interactions energy: -475.620 where: short stacking energy: -194.023 Base-Backbone interact. energy: -1.180 local terms energy: -214.858907 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -819.555562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.555562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.155562 (E_RNA) where: Base-Base interactions energy: -527.518 where: short stacking energy: -227.293 Base-Backbone interact. energy: -0.090 local terms energy: -241.547546 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -647.858375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.858375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458375 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -189.112 Base-Backbone interact. energy: -0.785 local terms energy: -209.168543 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -626.936168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.936168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536168 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -183.165 Base-Backbone interact. energy: -1.924 local terms energy: -210.723856 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: -50.400 (S_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: 381 Temperature: 1.250000 Total energy: -500.691157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.691157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.091157 (E_RNA) where: Base-Base interactions energy: -257.435 where: short stacking energy: -131.328 Base-Backbone interact. energy: 2.185 local terms energy: -196.840609 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -455.753801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.753801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.353801 (E_RNA) where: Base-Base interactions energy: -245.924 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.378 local terms energy: -159.052250 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -423.471830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.471830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.071830 (E_RNA) where: Base-Base interactions energy: -205.499 where: short stacking energy: -101.661 Base-Backbone interact. energy: -0.163 local terms energy: -167.409852 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -971.972906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.972906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.572906 (E_RNA) where: Base-Base interactions energy: -612.056 where: short stacking energy: -282.449 Base-Backbone interact. energy: -0.118 local terms energy: -309.398612 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: -50.400 (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: 382 Temperature: 0.950000 Total energy: -939.399327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.399327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.999327 (E_RNA) where: Base-Base interactions energy: -605.717 where: short stacking energy: -280.498 Base-Backbone interact. energy: -0.647 local terms energy: -282.635278 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -83.459 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -934.785243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.785243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.385243 (E_RNA) where: Base-Base interactions energy: -599.831 where: short stacking energy: -273.219 Base-Backbone interact. energy: 0.380 local terms energy: -284.934636 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -85.781 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -747.350746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.350746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.750746 (E_RNA) where: Base-Base interactions energy: -469.399 where: short stacking energy: -196.501 Base-Backbone interact. energy: -0.483 local terms energy: -228.868941 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -791.184754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.184754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.584754 (E_RNA) where: Base-Base interactions energy: -502.709 where: short stacking energy: -206.431 Base-Backbone interact. energy: -2.434 local terms energy: -237.441512 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -636.879012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.879012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479012 (E_RNA) where: Base-Base interactions energy: -367.992 where: short stacking energy: -170.875 Base-Backbone interact. energy: 0.714 local terms energy: -219.200816 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -623.590358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.590358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.190358 (E_RNA) where: Base-Base interactions energy: -354.367 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.617 local terms energy: -218.206677 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: -50.400 (S_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: 382 Temperature: 1.250000 Total energy: -471.328284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.328284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.928284 (E_RNA) where: Base-Base interactions energy: -225.465 where: short stacking energy: -121.716 Base-Backbone interact. energy: 0.352 local terms energy: -195.815162 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -518.169614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769614 (E_RNA) where: Base-Base interactions energy: -259.231 where: short stacking energy: -157.431 Base-Backbone interact. energy: 4.172 local terms energy: -212.710868 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -432.832121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.832121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.432121 (E_RNA) where: Base-Base interactions energy: -221.043 where: short stacking energy: -107.481 Base-Backbone interact. energy: 1.114 local terms energy: -162.503232 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -972.861451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.861451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.461451 (E_RNA) where: Base-Base interactions energy: -623.168 where: short stacking energy: -285.580 Base-Backbone interact. energy: -0.513 local terms energy: -298.781043 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -64.131 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -86.053 Dist. restrs. and SS energy: -50.400 (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: 383 Temperature: 0.950000 Total energy: -944.975719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.975719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.575719 (E_RNA) where: Base-Base interactions energy: -604.428 where: short stacking energy: -279.136 Base-Backbone interact. energy: -0.161 local terms energy: -289.985741 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -909.380998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.380998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.980998 (E_RNA) where: Base-Base interactions energy: -583.359 where: short stacking energy: -261.374 Base-Backbone interact. energy: 1.250 local terms energy: -276.871917 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -820.659926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.659926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.259926 (E_RNA) where: Base-Base interactions energy: -511.947 where: short stacking energy: -210.947 Base-Backbone interact. energy: -1.924 local terms energy: -256.389065 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -710.946058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.546058 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -192.119 Base-Backbone interact. energy: -0.989 local terms energy: -228.013549 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -634.468443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.468443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068443 (E_RNA) where: Base-Base interactions energy: -364.002 where: short stacking energy: -168.562 Base-Backbone interact. energy: -1.160 local terms energy: -218.906777 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -639.227388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.227388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.627388 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -185.181 Base-Backbone interact. energy: -1.084 local terms energy: -200.844810 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -478.350950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.350950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.950950 (E_RNA) where: Base-Base interactions energy: -226.948 where: short stacking energy: -131.540 Base-Backbone interact. energy: -0.349 local terms energy: -200.653661 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -458.574257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.574257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.574257 (E_RNA) where: Base-Base interactions energy: -207.362 where: short stacking energy: -114.425 Base-Backbone interact. energy: 2.015 local terms energy: -208.227502 where: bonds (distance) C4'-P energy: -56.250 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -431.059405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.059405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.859405 (E_RNA) where: Base-Base interactions energy: -223.904 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.624 local terms energy: -163.331668 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -973.505480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.505480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.105480 (E_RNA) where: Base-Base interactions energy: -626.888 where: short stacking energy: -286.612 Base-Backbone interact. energy: 0.694 local terms energy: -296.911339 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -84.478 Dist. restrs. and SS energy: -50.400 (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: 384 Temperature: 0.950000 Total energy: -927.986722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.986722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.386722 (E_RNA) where: Base-Base interactions energy: -594.153 where: short stacking energy: -275.109 Base-Backbone interact. energy: -1.479 local terms energy: -283.755502 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -913.195690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.195690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.795690 (E_RNA) where: Base-Base interactions energy: -588.698 where: short stacking energy: -270.784 Base-Backbone interact. energy: -0.286 local terms energy: -273.811521 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -813.036568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.036568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.436568 (E_RNA) where: Base-Base interactions energy: -499.722 where: short stacking energy: -213.556 Base-Backbone interact. energy: -1.153 local terms energy: -263.561664 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -714.509325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.509325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.109325 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -186.173 Base-Backbone interact. energy: -0.817 local terms energy: -227.353066 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -636.997685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.997685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597685 (E_RNA) where: Base-Base interactions energy: -362.240 where: short stacking energy: -167.057 Base-Backbone interact. energy: -1.890 local terms energy: -222.467243 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -643.137489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.137489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537489 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -190.663 Base-Backbone interact. energy: 0.372 local terms energy: -217.718287 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -472.190858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.790858 (E_RNA) where: Base-Base interactions energy: -220.127 where: short stacking energy: -125.187 Base-Backbone interact. energy: 1.222 local terms energy: -202.886012 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -459.179063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.179063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.579063 (E_RNA) where: Base-Base interactions energy: -222.979 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.825 local terms energy: -186.775589 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -428.722747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.722747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322747 (E_RNA) where: Base-Base interactions energy: -207.269 where: short stacking energy: -127.461 Base-Backbone interact. energy: 4.710 local terms energy: -175.763993 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -967.925914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.925914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.525914 (E_RNA) where: Base-Base interactions energy: -614.092 where: short stacking energy: -278.973 Base-Backbone interact. energy: -0.802 local terms energy: -302.632240 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -92.366 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -921.542248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.542248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.142248 (E_RNA) where: Base-Base interactions energy: -584.496 where: short stacking energy: -272.723 Base-Backbone interact. energy: -0.652 local terms energy: -285.994948 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -89.726 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -904.678178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.678178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.278178 (E_RNA) where: Base-Base interactions energy: -576.040 where: short stacking energy: -271.552 Base-Backbone interact. energy: 4.065 local terms energy: -282.303053 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -802.674015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.674015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.274015 (E_RNA) where: Base-Base interactions energy: -498.451 where: short stacking energy: -233.173 Base-Backbone interact. energy: -0.832 local terms energy: -252.990844 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -733.013505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.013505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.413505 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -202.684 Base-Backbone interact. energy: 0.001 local terms energy: -247.379525 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -602.841755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.441755 (E_RNA) where: Base-Base interactions energy: -329.057 where: short stacking energy: -163.556 Base-Backbone interact. energy: 5.283 local terms energy: -228.667939 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -620.938222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.938222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538222 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -165.088 Base-Backbone interact. energy: -1.266 local terms energy: -205.486201 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -516.396998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.396998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.996998 (E_RNA) where: Base-Base interactions energy: -281.803 where: short stacking energy: -134.672 Base-Backbone interact. energy: -1.132 local terms energy: -183.062399 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -447.807048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.407048 (E_RNA) where: Base-Base interactions energy: -200.374 where: short stacking energy: -109.963 Base-Backbone interact. energy: 0.716 local terms energy: -197.749005 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -412.228398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.228398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828398 (E_RNA) where: Base-Base interactions energy: -192.376 where: short stacking energy: -94.313 Base-Backbone interact. energy: 1.115 local terms energy: -170.567524 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -963.271770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.271770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.671770 (E_RNA) where: Base-Base interactions energy: -614.480 where: short stacking energy: -292.527 Base-Backbone interact. energy: -0.120 local terms energy: -300.071842 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -91.303 Dist. restrs. and SS energy: -48.600 (S_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: 386 Temperature: 0.950000 Total energy: -929.529091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.529091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.129091 (E_RNA) where: Base-Base interactions energy: -587.267 where: short stacking energy: -275.556 Base-Backbone interact. energy: -0.685 local terms energy: -291.177247 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -49.866 tors. eta vs tors. theta energy: -85.881 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -907.485197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.485197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.085197 (E_RNA) where: Base-Base interactions energy: -582.931 where: short stacking energy: -271.147 Base-Backbone interact. energy: -0.006 local terms energy: -274.148492 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -87.181 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -806.785219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.785219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.385219 (E_RNA) where: Base-Base interactions energy: -493.478 where: short stacking energy: -213.719 Base-Backbone interact. energy: -0.728 local terms energy: -262.179810 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -675.357147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.357147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.757147 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -189.037 Base-Backbone interact. energy: -1.826 local terms energy: -233.656136 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -663.584088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.584088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.184088 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -190.342 Base-Backbone interact. energy: 0.486 local terms energy: -233.705235 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -612.875178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.875178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.275178 (E_RNA) where: Base-Base interactions energy: -361.377 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.581 local terms energy: -202.317354 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -463.174456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.174456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.774456 (E_RNA) where: Base-Base interactions energy: -221.310 where: short stacking energy: -115.741 Base-Backbone interact. energy: -1.227 local terms energy: -190.237601 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -438.006153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.006153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.606153 (E_RNA) where: Base-Base interactions energy: -234.433 where: short stacking energy: -128.866 Base-Backbone interact. energy: -1.316 local terms energy: -151.857689 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -417.385266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.385266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.785266 (E_RNA) where: Base-Base interactions energy: -204.508 where: short stacking energy: -118.271 Base-Backbone interact. energy: 0.119 local terms energy: -164.396293 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -970.726865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.726865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.326865 (E_RNA) where: Base-Base interactions energy: -614.071 where: short stacking energy: -287.741 Base-Backbone interact. energy: 0.693 local terms energy: -306.948389 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -87.794 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -936.984375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.984375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.584375 (E_RNA) where: Base-Base interactions energy: -590.502 where: short stacking energy: -264.516 Base-Backbone interact. energy: -0.430 local terms energy: -295.652337 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -908.837094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.837094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.437094 (E_RNA) where: Base-Base interactions energy: -574.774 where: short stacking energy: -264.850 Base-Backbone interact. energy: -0.174 local terms energy: -283.488803 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -774.987372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.987372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.587372 (E_RNA) where: Base-Base interactions energy: -480.004 where: short stacking energy: -207.745 Base-Backbone interact. energy: -0.968 local terms energy: -243.615051 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -704.815068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.815068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.415068 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -188.606 Base-Backbone interact. energy: -1.466 local terms energy: -243.637293 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -641.026303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.026303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426303 (E_RNA) where: Base-Base interactions energy: -362.968 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.816 local terms energy: -228.642132 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -615.190240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.190240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790240 (E_RNA) where: Base-Base interactions energy: -354.277 where: short stacking energy: -171.856 Base-Backbone interact. energy: 0.267 local terms energy: -210.780719 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -471.384746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.384746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.784746 (E_RNA) where: Base-Base interactions energy: -236.537 where: short stacking energy: -133.453 Base-Backbone interact. energy: 1.186 local terms energy: -187.433456 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -443.291199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.291199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.691199 (E_RNA) where: Base-Base interactions energy: -222.257 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.245 local terms energy: -172.188909 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -411.130316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.130316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.730316 (E_RNA) where: Base-Base interactions energy: -222.207 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.217 local terms energy: -138.306368 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -947.380795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.380795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.980795 (E_RNA) where: Base-Base interactions energy: -587.982 where: short stacking energy: -265.372 Base-Backbone interact. energy: -1.625 local terms energy: -307.374689 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -68.941 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -83.927 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -926.514744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.514744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.114744 (E_RNA) where: Base-Base interactions energy: -587.488 where: short stacking energy: -267.040 Base-Backbone interact. energy: -0.221 local terms energy: -288.406032 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -64.168 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -78.665 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -918.614661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.614661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.214661 (E_RNA) where: Base-Base interactions energy: -595.464 where: short stacking energy: -257.081 Base-Backbone interact. energy: -0.846 local terms energy: -271.903745 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -791.872840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.872840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.472840 (E_RNA) where: Base-Base interactions energy: -488.722 where: short stacking energy: -210.137 Base-Backbone interact. energy: 2.630 local terms energy: -255.380581 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -706.005789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.005789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.605789 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -205.380 Base-Backbone interact. energy: -1.403 local terms energy: -222.414470 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -639.461851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.461851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061851 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -187.414 Base-Backbone interact. energy: -0.320 local terms energy: -217.489618 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -606.167674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567674 (E_RNA) where: Base-Base interactions energy: -346.847 where: short stacking energy: -160.235 Base-Backbone interact. energy: 0.223 local terms energy: -210.943361 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -473.673960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.673960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.273960 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.105 local terms energy: -200.932580 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -434.087806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.087806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.287806 (E_RNA) where: Base-Base interactions energy: -191.085 where: short stacking energy: -103.095 Base-Backbone interact. energy: 3.258 local terms energy: -199.460812 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -433.243984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.243984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.843984 (E_RNA) where: Base-Base interactions energy: -204.539 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.790 local terms energy: -177.515077 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -972.260929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.260929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.860929 (E_RNA) where: Base-Base interactions energy: -614.076 where: short stacking energy: -295.655 Base-Backbone interact. energy: -0.470 local terms energy: -307.314401 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -88.806 Dist. restrs. and SS energy: -50.400 (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: 389 Temperature: 0.950000 Total energy: -951.999999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.999999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.599999 (E_RNA) where: Base-Base interactions energy: -605.577 where: short stacking energy: -300.393 Base-Backbone interact. energy: -0.035 local terms energy: -295.987985 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -90.644 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -927.783497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.783497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.383497 (E_RNA) where: Base-Base interactions energy: -589.996 where: short stacking energy: -259.962 Base-Backbone interact. energy: -0.468 local terms energy: -286.919007 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -80.016 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -775.780834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.780834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.380834 (E_RNA) where: Base-Base interactions energy: -477.030 where: short stacking energy: -220.186 Base-Backbone interact. energy: -1.018 local terms energy: -247.332760 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -686.463250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.463250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.063250 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -207.988 Base-Backbone interact. energy: -0.908 local terms energy: -212.998693 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -641.714258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.714258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314258 (E_RNA) where: Base-Base interactions energy: -376.950 where: short stacking energy: -175.693 Base-Backbone interact. energy: 3.216 local terms energy: -217.580696 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -622.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.112364 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -165.594 Base-Backbone interact. energy: -1.136 local terms energy: -204.968249 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -452.751536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.751536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.351536 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -117.176 Base-Backbone interact. energy: 3.967 local terms energy: -178.163205 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -473.476758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.476758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.476758 (E_RNA) where: Base-Base interactions energy: -242.555 where: short stacking energy: -122.885 Base-Backbone interact. energy: 4.474 local terms energy: -190.395497 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -436.093062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.093062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.693062 (E_RNA) where: Base-Base interactions energy: -206.688 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.513 local terms energy: -178.491567 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -978.535424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.535424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.135424 (E_RNA) where: Base-Base interactions energy: -618.765 where: short stacking energy: -282.640 Base-Backbone interact. energy: -0.697 local terms energy: -308.672995 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -87.483 Dist. restrs. and SS energy: -50.400 (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: 390 Temperature: 0.950000 Total energy: -951.093284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.093284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.693284 (E_RNA) where: Base-Base interactions energy: -609.421 where: short stacking energy: -281.904 Base-Backbone interact. energy: -0.914 local terms energy: -290.358666 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -921.217894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.217894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.817894 (E_RNA) where: Base-Base interactions energy: -586.980 where: short stacking energy: -276.076 Base-Backbone interact. energy: 0.836 local terms energy: -284.674499 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -786.714241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.714241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.314241 (E_RNA) where: Base-Base interactions energy: -493.105 where: short stacking energy: -218.607 Base-Backbone interact. energy: -1.279 local terms energy: -241.929443 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -709.571587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.571587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.171587 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -195.007 Base-Backbone interact. energy: -0.719 local terms energy: -243.385041 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -660.828964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.828964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.428964 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -187.860 Base-Backbone interact. energy: -0.967 local terms energy: -197.923032 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -608.202166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.202166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.602166 (E_RNA) where: Base-Base interactions energy: -344.726 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.437 local terms energy: -214.438539 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -446.039415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.039415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.639415 (E_RNA) where: Base-Base interactions energy: -210.702 where: short stacking energy: -129.819 Base-Backbone interact. energy: 0.695 local terms energy: -185.632288 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -420.864280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.864280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.464280 (E_RNA) where: Base-Base interactions energy: -207.218 where: short stacking energy: -103.715 Base-Backbone interact. energy: -0.392 local terms energy: -162.854556 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -433.021283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.021283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.621283 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -107.104 Base-Backbone interact. energy: 0.683 local terms energy: -166.933834 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -966.706351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.706351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.106351 (E_RNA) where: Base-Base interactions energy: -610.025 where: short stacking energy: -288.325 Base-Backbone interact. energy: -0.344 local terms energy: -307.737463 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -88.566 Dist. restrs. and SS energy: -48.600 (S_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: 391 Temperature: 0.950000 Total energy: -965.189228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.189228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.589228 (E_RNA) where: Base-Base interactions energy: -604.110 where: short stacking energy: -285.129 Base-Backbone interact. energy: 1.079 local terms energy: -313.558308 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -88.652 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -885.818858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.818858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.418858 (E_RNA) where: Base-Base interactions energy: -579.815 where: short stacking energy: -263.372 Base-Backbone interact. energy: -1.395 local terms energy: -254.208659 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -82.476 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -791.836326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.836326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.036326 (E_RNA) where: Base-Base interactions energy: -492.759 where: short stacking energy: -225.786 Base-Backbone interact. energy: -0.739 local terms energy: -251.538474 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -728.344996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.344996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.944996 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -210.969 Base-Backbone interact. energy: -0.850 local terms energy: -249.138360 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -641.802057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.802057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202057 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -178.047 Base-Backbone interact. energy: -0.286 local terms energy: -208.680647 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -596.379123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979123 (E_RNA) where: Base-Base interactions energy: -338.255 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.464 local terms energy: -207.260331 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -459.838597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.038597 (E_RNA) where: Base-Base interactions energy: -214.418 where: short stacking energy: -129.663 Base-Backbone interact. energy: -2.262 local terms energy: -196.358455 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -442.333154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.333154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.933154 (E_RNA) where: Base-Base interactions energy: -224.899 where: short stacking energy: -120.331 Base-Backbone interact. energy: 0.296 local terms energy: -167.329679 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -438.706862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.706862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.306862 (E_RNA) where: Base-Base interactions energy: -218.472 where: short stacking energy: -120.491 Base-Backbone interact. energy: 1.505 local terms energy: -171.339496 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -954.974395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.974395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.574395 (E_RNA) where: Base-Base interactions energy: -607.570 where: short stacking energy: -284.309 Base-Backbone interact. energy: -0.358 local terms energy: -296.646060 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -83.419 Dist. restrs. and SS energy: -50.400 (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: 392 Temperature: 0.950000 Total energy: -950.637567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.637567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.237567 (E_RNA) where: Base-Base interactions energy: -597.199 where: short stacking energy: -276.834 Base-Backbone interact. energy: -0.794 local terms energy: -302.243954 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -85.263 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -811.402124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.402124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.802124 (E_RNA) where: Base-Base interactions energy: -507.483 where: short stacking energy: -237.325 Base-Backbone interact. energy: -1.067 local terms energy: -254.251870 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -850.470491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.470491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.070491 (E_RNA) where: Base-Base interactions energy: -534.034 where: short stacking energy: -243.101 Base-Backbone interact. energy: -0.607 local terms energy: -265.429879 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -722.433112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.433112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.033112 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -185.039 Base-Backbone interact. energy: -1.598 local terms energy: -239.538728 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -641.190163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.190163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390163 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -171.002 Base-Backbone interact. energy: 2.015 local terms energy: -208.276875 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -568.328193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928193 (E_RNA) where: Base-Base interactions energy: -320.166 where: short stacking energy: -174.805 Base-Backbone interact. energy: -1.568 local terms energy: -196.194379 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -480.398613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.398613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.798613 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -105.625 Base-Backbone interact. energy: -1.100 local terms energy: -189.422207 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -448.534979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.534979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.134979 (E_RNA) where: Base-Base interactions energy: -212.671 where: short stacking energy: -107.274 Base-Backbone interact. energy: -0.842 local terms energy: -184.622523 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -418.774472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.774472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.974472 (E_RNA) where: Base-Base interactions energy: -191.115 where: short stacking energy: -104.919 Base-Backbone interact. energy: -1.420 local terms energy: -179.439400 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: -46.800 (S_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: 393 Temperature: 0.900000 Total energy: -967.198757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.198757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.798757 (E_RNA) where: Base-Base interactions energy: -623.869 where: short stacking energy: -282.595 Base-Backbone interact. energy: -0.190 local terms energy: -292.738914 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -85.811 Dist. restrs. and SS energy: -50.400 (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: 393 Temperature: 0.950000 Total energy: -955.209312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.209312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.809312 (E_RNA) where: Base-Base interactions energy: -605.094 where: short stacking energy: -283.432 Base-Backbone interact. energy: -0.129 local terms energy: -299.585745 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -89.433 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -822.033191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.033191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.433191 (E_RNA) where: Base-Base interactions energy: -510.950 where: short stacking energy: -223.699 Base-Backbone interact. energy: -0.999 local terms energy: -261.483557 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -897.146044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.146044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.746044 (E_RNA) where: Base-Base interactions energy: -566.542 where: short stacking energy: -273.450 Base-Backbone interact. energy: -1.628 local terms energy: -278.576490 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -86.556 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -705.364212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.364212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.764212 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -200.003 Base-Backbone interact. energy: -0.901 local terms energy: -237.820771 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -649.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254938 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.653 local terms energy: -217.196272 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -592.496308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096308 (E_RNA) where: Base-Base interactions energy: -321.003 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.271 local terms energy: -220.821659 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -501.971128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.971128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.571128 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -121.330 Base-Backbone interact. energy: -0.343 local terms energy: -198.963776 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -441.345937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.345937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.745937 (E_RNA) where: Base-Base interactions energy: -203.383 where: short stacking energy: -95.897 Base-Backbone interact. energy: -0.769 local terms energy: -188.594262 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -413.678497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.678497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.078497 (E_RNA) where: Base-Base interactions energy: -205.041 where: short stacking energy: -105.721 Base-Backbone interact. energy: -0.765 local terms energy: -159.273108 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -974.298689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.298689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.898689 (E_RNA) where: Base-Base interactions energy: -614.188 where: short stacking energy: -288.900 Base-Backbone interact. energy: 0.819 local terms energy: -310.529973 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -87.865 Dist. restrs. and SS energy: -50.400 (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: 394 Temperature: 0.950000 Total energy: -963.703676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.703676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.303676 (E_RNA) where: Base-Base interactions energy: -606.163 where: short stacking energy: -278.817 Base-Backbone interact. energy: -0.201 local terms energy: -306.939768 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -87.370 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -894.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.588443 (E_RNA) where: Base-Base interactions energy: -570.059 where: short stacking energy: -256.366 Base-Backbone interact. energy: -1.164 local terms energy: -273.364850 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -815.038002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.038002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.638002 (E_RNA) where: Base-Base interactions energy: -527.798 where: short stacking energy: -225.360 Base-Backbone interact. energy: 1.442 local terms energy: -238.282382 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -671.348563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.348563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.948563 (E_RNA) where: Base-Base interactions energy: -405.208 where: short stacking energy: -194.285 Base-Backbone interact. energy: 9.247 local terms energy: -224.987322 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -671.045586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.045586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245586 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -201.292 Base-Backbone interact. energy: -0.757 local terms energy: -212.364942 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: -46.800 (S_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: 394 Temperature: 1.200000 Total energy: -596.212738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.812738 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.675 local terms energy: -218.409720 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. 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: -488.676562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.676562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.276562 (E_RNA) where: Base-Base interactions energy: -233.887 where: short stacking energy: -114.055 Base-Backbone interact. energy: 1.686 local terms energy: -206.075971 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -437.630529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.630529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.030529 (E_RNA) where: Base-Base interactions energy: -221.174 where: short stacking energy: -117.428 Base-Backbone interact. energy: 5.105 local terms energy: -172.961584 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -461.403174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.403174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.003174 (E_RNA) where: Base-Base interactions energy: -235.539 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.058 local terms energy: -175.406481 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -975.815579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.815579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.415579 (E_RNA) where: Base-Base interactions energy: -623.258 where: short stacking energy: -285.613 Base-Backbone interact. energy: 0.237 local terms energy: -302.394424 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -89.472 Dist. restrs. and SS energy: -50.400 (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: 395 Temperature: 0.950000 Total energy: -939.080111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.080111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.680111 (E_RNA) where: Base-Base interactions energy: -601.064 where: short stacking energy: -280.980 Base-Backbone interact. energy: -1.221 local terms energy: -286.395327 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -90.531 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -901.468502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.468502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.868502 (E_RNA) where: Base-Base interactions energy: -587.307 where: short stacking energy: -258.177 Base-Backbone interact. energy: -0.616 local terms energy: -264.945922 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -832.879275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.879275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.279275 (E_RNA) where: Base-Base interactions energy: -542.408 where: short stacking energy: -241.571 Base-Backbone interact. energy: 1.593 local terms energy: -243.463929 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -673.512914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.512914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.912914 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -187.732 Base-Backbone interact. energy: -1.187 local terms energy: -258.243200 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -642.828923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.828923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428923 (E_RNA) where: Base-Base interactions energy: -381.993 where: short stacking energy: -161.142 Base-Backbone interact. energy: 1.604 local terms energy: -212.039929 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -565.374963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.974963 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -135.709 Base-Backbone interact. energy: -1.344 local terms energy: -206.618413 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -474.103738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.103738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.703738 (E_RNA) where: Base-Base interactions energy: -243.507 where: short stacking energy: -142.653 Base-Backbone interact. energy: 0.092 local terms energy: -180.288230 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -487.658822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.658822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.058822 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -119.779 Base-Backbone interact. energy: -1.177 local terms energy: -183.035324 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -467.921449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.921449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.521449 (E_RNA) where: Base-Base interactions energy: -242.092 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.127 local terms energy: -175.302534 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -983.494026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.494026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.094026 (E_RNA) where: Base-Base interactions energy: -641.673 where: short stacking energy: -289.333 Base-Backbone interact. energy: 1.041 local terms energy: -292.462237 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -87.586 Dist. restrs. and SS energy: -50.400 (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: 396 Temperature: 0.950000 Total energy: -927.046798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.046798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.646798 (E_RNA) where: Base-Base interactions energy: -597.209 where: short stacking energy: -283.199 Base-Backbone interact. energy: -0.272 local terms energy: -279.165904 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -84.057 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -908.675137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.675137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.275137 (E_RNA) where: Base-Base interactions energy: -579.292 where: short stacking energy: -264.507 Base-Backbone interact. energy: -0.282 local terms energy: -278.701351 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -825.892987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.892987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.492987 (E_RNA) where: Base-Base interactions energy: -532.308 where: short stacking energy: -225.083 Base-Backbone interact. energy: 1.728 local terms energy: -244.913649 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -682.762555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.762555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.362555 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -187.337 Base-Backbone interact. energy: -0.383 local terms energy: -226.381900 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -656.925167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.925167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.325167 (E_RNA) where: Base-Base interactions energy: -400.833 where: short stacking energy: -171.340 Base-Backbone interact. energy: 0.079 local terms energy: -207.570745 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -585.794747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.194747 (E_RNA) where: Base-Base interactions energy: -329.936 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.655 local terms energy: -206.604203 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -467.602995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.602995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.202995 (E_RNA) where: Base-Base interactions energy: -245.738 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.601 local terms energy: -170.863477 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -506.002717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.002717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.602717 (E_RNA) where: Base-Base interactions energy: -289.864 where: short stacking energy: -137.974 Base-Backbone interact. energy: 1.949 local terms energy: -167.687385 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -487.641811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.641811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.041811 (E_RNA) where: Base-Base interactions energy: -252.041 where: short stacking energy: -117.033 Base-Backbone interact. energy: -1.125 local terms energy: -185.876173 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -974.497257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.497257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.097257 (E_RNA) where: Base-Base interactions energy: -634.286 where: short stacking energy: -292.061 Base-Backbone interact. energy: 1.427 local terms energy: -291.238309 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -85.854 Dist. restrs. and SS energy: -50.400 (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: 397 Temperature: 0.950000 Total energy: -931.063489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.063489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.663489 (E_RNA) where: Base-Base interactions energy: -587.137 where: short stacking energy: -275.196 Base-Backbone interact. energy: -0.357 local terms energy: -293.169388 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -85.014 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -922.166105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.166105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.766105 (E_RNA) where: Base-Base interactions energy: -588.605 where: short stacking energy: -264.468 Base-Backbone interact. energy: -0.205 local terms energy: -282.956068 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -841.853639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.853639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.453639 (E_RNA) where: Base-Base interactions energy: -542.349 where: short stacking energy: -236.703 Base-Backbone interact. energy: 0.248 local terms energy: -249.352598 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -675.069137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.069137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.669137 (E_RNA) where: Base-Base interactions energy: -372.314 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.490 local terms energy: -251.865429 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -694.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.879782 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -177.471 Base-Backbone interact. energy: 0.161 local terms energy: -220.651103 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -521.356256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.356256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956256 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -144.142 Base-Backbone interact. energy: 1.012 local terms energy: -202.558140 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: -50.400 (S_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: 397 Temperature: 1.250000 Total energy: -512.187412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.187412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.587412 (E_RNA) where: Base-Base interactions energy: -284.048 where: short stacking energy: -131.898 Base-Backbone interact. energy: -1.281 local terms energy: -178.257914 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -436.177926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.177926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.577926 (E_RNA) where: Base-Base interactions energy: -213.317 where: short stacking energy: -102.018 Base-Backbone interact. energy: -0.632 local terms energy: -173.628978 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -464.221228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.221228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.421228 (E_RNA) where: Base-Base interactions energy: -242.446 where: short stacking energy: -118.160 Base-Backbone interact. energy: -0.413 local terms energy: -174.562800 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: -46.800 (S_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: 398 Temperature: 0.900000 Total energy: -968.966264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.966264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.566264 (E_RNA) where: Base-Base interactions energy: -624.744 where: short stacking energy: -287.383 Base-Backbone interact. energy: 0.086 local terms energy: -293.908530 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: -50.400 (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: 398 Temperature: 0.950000 Total energy: -912.017353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.017353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.617353 (E_RNA) where: Base-Base interactions energy: -577.072 where: short stacking energy: -258.425 Base-Backbone interact. energy: -0.145 local terms energy: -284.400975 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -897.911993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.911993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.511993 (E_RNA) where: Base-Base interactions energy: -564.723 where: short stacking energy: -263.965 Base-Backbone interact. energy: -0.077 local terms energy: -282.711572 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -824.513218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.513218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.913218 (E_RNA) where: Base-Base interactions energy: -540.991 where: short stacking energy: -216.670 Base-Backbone interact. energy: -1.135 local terms energy: -233.786846 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -715.273189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.273189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.473189 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -189.954 Base-Backbone interact. energy: 1.818 local terms energy: -223.398245 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -651.114676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.114676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514676 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -172.124 Base-Backbone interact. energy: 0.643 local terms energy: -214.894118 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -542.332918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.332918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732918 (E_RNA) where: Base-Base interactions energy: -300.797 where: short stacking energy: -151.800 Base-Backbone interact. energy: 2.159 local terms energy: -195.094756 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -513.830613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.830613 (E_RNA) where: Base-Base interactions energy: -273.892 where: short stacking energy: -141.035 Base-Backbone interact. energy: -2.245 local terms energy: -192.693194 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: -45.000 (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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -436.529288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.529288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.929288 (E_RNA) where: Base-Base interactions energy: -209.126 where: short stacking energy: -111.461 Base-Backbone interact. energy: 1.252 local terms energy: -180.055350 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -481.929728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.929728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.529728 (E_RNA) where: Base-Base interactions energy: -251.403 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.264 local terms energy: -179.862804 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -991.358489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.358489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.958489 (E_RNA) where: Base-Base interactions energy: -640.834 where: short stacking energy: -293.169 Base-Backbone interact. energy: -0.136 local terms energy: -299.988850 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -88.088 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -893.537747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.537747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.137747 (E_RNA) where: Base-Base interactions energy: -559.416 where: short stacking energy: -268.468 Base-Backbone interact. energy: -0.230 local terms energy: -283.491717 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -79.998 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -898.292313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.292313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.892313 (E_RNA) where: Base-Base interactions energy: -546.919 where: short stacking energy: -243.982 Base-Backbone interact. energy: -0.215 local terms energy: -300.758060 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -818.718970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.718970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.118970 (E_RNA) where: Base-Base interactions energy: -513.397 where: short stacking energy: -223.607 Base-Backbone interact. energy: -0.446 local terms energy: -256.276534 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -728.628256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.628256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.228256 (E_RNA) where: Base-Base interactions energy: -472.079 where: short stacking energy: -186.493 Base-Backbone interact. energy: 3.363 local terms energy: -209.511654 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -636.223133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.223133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.823133 (E_RNA) where: Base-Base interactions energy: -363.593 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.357 local terms energy: -221.873519 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: -50.400 (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: 399 Temperature: 1.200000 Total energy: -536.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.343554 (E_RNA) where: Base-Base interactions energy: -284.060 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.270 local terms energy: -202.014058 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -514.881107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.881107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081107 (E_RNA) where: Base-Base interactions energy: -283.951 where: short stacking energy: -146.136 Base-Backbone interact. energy: 3.678 local terms energy: -187.808260 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -437.956169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.556169 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -111.646 Base-Backbone interact. energy: 3.217 local terms energy: -175.142816 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -14.466 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -475.333456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.933456 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -132.789 Base-Backbone interact. energy: 3.430 local terms energy: -158.444562 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -989.277590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.277590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.877590 (E_RNA) where: Base-Base interactions energy: -645.901 where: short stacking energy: -294.931 Base-Backbone interact. energy: -0.418 local terms energy: -292.558122 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -87.882 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -916.161146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.161146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.761146 (E_RNA) where: Base-Base interactions energy: -582.527 where: short stacking energy: -283.569 Base-Backbone interact. energy: -0.955 local terms energy: -282.279163 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -78.849 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -827.355281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.355281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.955281 (E_RNA) where: Base-Base interactions energy: -520.496 where: short stacking energy: -226.210 Base-Backbone interact. energy: -1.451 local terms energy: -255.008158 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -888.677249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.677249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.077249 (E_RNA) where: Base-Base interactions energy: -561.909 where: short stacking energy: -263.498 Base-Backbone interact. energy: -0.693 local terms energy: -277.475419 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -87.832 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -719.534847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.534847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.134847 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -182.995 Base-Backbone interact. energy: -2.251 local terms energy: -233.819678 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -669.892344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.892344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.492344 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -201.815 Base-Backbone interact. energy: 0.861 local terms energy: -219.926458 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: -50.400 (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: 400 Temperature: 1.200000 Total energy: -561.105387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705387 (E_RNA) where: Base-Base interactions energy: -297.827 where: short stacking energy: -147.440 Base-Backbone interact. energy: 0.231 local terms energy: -213.108735 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: -50.400 (S_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: 400 Temperature: 1.250000 Total energy: -486.962512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.962512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.162512 (E_RNA) where: Base-Base interactions energy: -237.612 where: short stacking energy: -108.257 Base-Backbone interact. energy: 1.302 local terms energy: -203.852471 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -513.514209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.514209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.914209 (E_RNA) where: Base-Base interactions energy: -282.305 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.126 local terms energy: -182.482755 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -425.784147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.784147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.184147 (E_RNA) where: Base-Base interactions energy: -197.374 where: short stacking energy: -116.942 Base-Backbone interact. energy: 0.421 local terms energy: -180.230648 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -974.195065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.195065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.595065 (E_RNA) where: Base-Base interactions energy: -630.156 where: short stacking energy: -277.133 Base-Backbone interact. energy: 0.574 local terms energy: -296.013787 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -89.363 Dist. restrs. and SS energy: -48.600 (S_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: 401 Temperature: 0.950000 Total energy: -898.539081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.539081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.139081 (E_RNA) where: Base-Base interactions energy: -559.275 where: short stacking energy: -279.669 Base-Backbone interact. energy: 3.759 local terms energy: -292.623506 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -86.312 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -820.564387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.564387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.164387 (E_RNA) where: Base-Base interactions energy: -498.444 where: short stacking energy: -234.221 Base-Backbone interact. energy: -0.531 local terms energy: -271.189666 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -69.760 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -887.166380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.166380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.766380 (E_RNA) where: Base-Base interactions energy: -566.556 where: short stacking energy: -247.414 Base-Backbone interact. energy: -1.066 local terms energy: -269.144574 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -745.728696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.728696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.128696 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -210.949 Base-Backbone interact. energy: 3.738 local terms energy: -224.163232 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -636.250504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.250504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.650504 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -177.382 Base-Backbone interact. energy: -1.055 local terms energy: -218.312895 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -575.345672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.945672 (E_RNA) where: Base-Base interactions energy: -312.823 where: short stacking energy: -142.761 Base-Backbone interact. energy: -1.083 local terms energy: -211.040326 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -505.098447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.098447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.498447 (E_RNA) where: Base-Base interactions energy: -287.090 where: short stacking energy: -135.794 Base-Backbone interact. energy: 1.311 local terms energy: -170.719424 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -464.580270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.580270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.780270 (E_RNA) where: Base-Base interactions energy: -250.512 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.541 local terms energy: -166.727578 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -426.828575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.828575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.228575 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.730 local terms energy: -168.252419 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -920.288321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.288321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.688321 (E_RNA) where: Base-Base interactions energy: -563.956 where: short stacking energy: -272.455 Base-Backbone interact. energy: -0.350 local terms energy: -307.382511 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -82.834 Dist. restrs. and SS energy: -48.600 (S_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: 402 Temperature: 0.950000 Total energy: -960.305670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.305670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.905670 (E_RNA) where: Base-Base interactions energy: -610.151 where: short stacking energy: -274.248 Base-Backbone interact. energy: -0.480 local terms energy: -299.275202 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -89.269 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -925.309917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.309917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.909917 (E_RNA) where: Base-Base interactions energy: -584.035 where: short stacking energy: -274.705 Base-Backbone interact. energy: 0.886 local terms energy: -291.761123 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -84.234 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -795.462892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.462892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.062892 (E_RNA) where: Base-Base interactions energy: -491.397 where: short stacking energy: -208.202 Base-Backbone interact. energy: -1.796 local terms energy: -251.870653 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -755.469185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.469185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.069185 (E_RNA) where: Base-Base interactions energy: -477.054 where: short stacking energy: -198.119 Base-Backbone interact. energy: -1.127 local terms energy: -226.888117 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -647.117699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.117699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717699 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.998 local terms energy: -210.458312 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: -50.400 (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: 402 Temperature: 1.200000 Total energy: -577.706720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.706720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.306720 (E_RNA) where: Base-Base interactions energy: -329.336 where: short stacking energy: -149.895 Base-Backbone interact. energy: 2.785 local terms energy: -200.755691 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -515.290206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.290206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.890206 (E_RNA) where: Base-Base interactions energy: -275.208 where: short stacking energy: -142.842 Base-Backbone interact. energy: 0.702 local terms energy: -190.384285 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -452.814079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.814079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.214079 (E_RNA) where: Base-Base interactions energy: -229.592 where: short stacking energy: -123.929 Base-Backbone interact. energy: -1.179 local terms energy: -173.443591 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -418.237573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.237573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.837573 (E_RNA) where: Base-Base interactions energy: -198.801 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.289 local terms energy: -168.747454 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -917.858944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.858944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.458944 (E_RNA) where: Base-Base interactions energy: -575.908 where: short stacking energy: -284.479 Base-Backbone interact. energy: -0.307 local terms energy: -291.244257 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -81.908 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -974.615387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.615387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.215387 (E_RNA) where: Base-Base interactions energy: -607.042 where: short stacking energy: -276.205 Base-Backbone interact. energy: -0.163 local terms energy: -317.009897 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -92.208 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -908.897965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.897965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.297965 (E_RNA) where: Base-Base interactions energy: -561.223 where: short stacking energy: -266.318 Base-Backbone interact. energy: -0.226 local terms energy: -298.848540 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -81.228 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -827.273889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.273889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.873889 (E_RNA) where: Base-Base interactions energy: -514.686 where: short stacking energy: -222.045 Base-Backbone interact. energy: -1.417 local terms energy: -260.771473 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -764.938433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.938433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.338433 (E_RNA) where: Base-Base interactions energy: -476.442 where: short stacking energy: -191.806 Base-Backbone interact. energy: -1.063 local terms energy: -238.833268 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -641.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575496 (E_RNA) where: Base-Base interactions energy: -377.171 where: short stacking energy: -157.340 Base-Backbone interact. energy: 1.184 local terms energy: -215.589197 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: -50.400 (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: 403 Temperature: 1.200000 Total energy: -537.475045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.475045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.075045 (E_RNA) where: Base-Base interactions energy: -284.486 where: short stacking energy: -141.452 Base-Backbone interact. energy: 1.935 local terms energy: -204.523681 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -520.386236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.386236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.786236 (E_RNA) where: Base-Base interactions energy: -282.224 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.637 local terms energy: -188.925799 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -456.010477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.010477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.610477 (E_RNA) where: Base-Base interactions energy: -233.725 where: short stacking energy: -113.179 Base-Backbone interact. energy: 1.135 local terms energy: -173.019915 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -448.484638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.484638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.084638 (E_RNA) where: Base-Base interactions energy: -208.612 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.127 local terms energy: -189.345336 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -972.690255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.690255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.290255 (E_RNA) where: Base-Base interactions energy: -630.086 where: short stacking energy: -285.941 Base-Backbone interact. energy: -0.463 local terms energy: -291.741098 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -90.407 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -897.427815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.427815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.027815 (E_RNA) where: Base-Base interactions energy: -548.690 where: short stacking energy: -280.748 Base-Backbone interact. energy: -0.130 local terms energy: -298.207697 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -926.208985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.208985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.808985 (E_RNA) where: Base-Base interactions energy: -597.007 where: short stacking energy: -269.949 Base-Backbone interact. energy: -0.419 local terms energy: -278.382098 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -85.008 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -783.908224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.908224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.508224 (E_RNA) where: Base-Base interactions energy: -496.924 where: short stacking energy: -215.483 Base-Backbone interact. energy: -0.824 local terms energy: -235.760342 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -773.715439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.715439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.315439 (E_RNA) where: Base-Base interactions energy: -497.773 where: short stacking energy: -197.778 Base-Backbone interact. energy: 0.536 local terms energy: -226.079085 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -639.552410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.552410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152410 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -167.641 Base-Backbone interact. energy: 0.519 local terms energy: -212.224965 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -532.098888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.098888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.498888 (E_RNA) where: Base-Base interactions energy: -285.307 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.786 local terms energy: -197.406312 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -530.390604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.790604 (E_RNA) where: Base-Base interactions energy: -275.851 where: short stacking energy: -132.942 Base-Backbone interact. energy: -0.148 local terms energy: -205.791675 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -455.062990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.062990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.662990 (E_RNA) where: Base-Base interactions energy: -217.537 where: short stacking energy: -118.866 Base-Backbone interact. energy: 0.293 local terms energy: -187.419001 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -489.852849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.852849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.452849 (E_RNA) where: Base-Base interactions energy: -249.479 where: short stacking energy: -124.518 Base-Backbone interact. energy: 0.004 local terms energy: -189.977694 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1008.562781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.562781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.162781 (E_RNA) where: Base-Base interactions energy: -648.000 where: short stacking energy: -290.905 Base-Backbone interact. energy: 2.412 local terms energy: -312.575186 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -91.145 Dist. restrs. and SS energy: -50.400 (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: 405 Temperature: 0.950000 Total energy: -975.569882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.569882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.169882 (E_RNA) where: Base-Base interactions energy: -618.462 where: short stacking energy: -283.877 Base-Backbone interact. energy: -0.207 local terms energy: -306.501229 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -879.857540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.857540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.457540 (E_RNA) where: Base-Base interactions energy: -553.033 where: short stacking energy: -245.554 Base-Backbone interact. energy: -1.912 local terms energy: -274.512379 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -73.927 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -777.556648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.556648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.156648 (E_RNA) where: Base-Base interactions energy: -491.596 where: short stacking energy: -199.385 Base-Backbone interact. energy: 0.318 local terms energy: -235.879014 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -797.416770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.416770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.016770 (E_RNA) where: Base-Base interactions energy: -502.559 where: short stacking energy: -204.536 Base-Backbone interact. energy: -1.072 local terms energy: -243.385614 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -639.579797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.579797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.179797 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -177.246 Base-Backbone interact. energy: -0.451 local terms energy: -210.584827 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -522.302431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.302431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.702431 (E_RNA) where: Base-Base interactions energy: -281.874 where: short stacking energy: -142.232 Base-Backbone interact. energy: -1.288 local terms energy: -190.540241 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -535.737849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.337849 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -135.907 Base-Backbone interact. energy: 2.077 local terms energy: -186.442223 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -466.487067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.487067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.087067 (E_RNA) where: Base-Base interactions energy: -211.763 where: short stacking energy: -98.064 Base-Backbone interact. energy: -0.236 local terms energy: -204.087715 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -438.649453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.649453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.049453 (E_RNA) where: Base-Base interactions energy: -212.220 where: short stacking energy: -101.589 Base-Backbone interact. energy: -0.662 local terms energy: -177.166756 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -985.721776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.721776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.321776 (E_RNA) where: Base-Base interactions energy: -632.891 where: short stacking energy: -295.050 Base-Backbone interact. energy: -0.040 local terms energy: -302.391493 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -88.384 Dist. restrs. and SS energy: -50.400 (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: 406 Temperature: 0.950000 Total energy: -942.564337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.564337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.164337 (E_RNA) where: Base-Base interactions energy: -603.794 where: short stacking energy: -277.994 Base-Backbone interact. energy: -0.201 local terms energy: -288.169512 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -86.996 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -875.825168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.825168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.025168 (E_RNA) where: Base-Base interactions energy: -556.771 where: short stacking energy: -262.678 Base-Backbone interact. energy: -0.989 local terms energy: -271.265912 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: -46.800 (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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -793.110053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.110053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.310053 (E_RNA) where: Base-Base interactions energy: -504.410 where: short stacking energy: -218.045 Base-Backbone interact. energy: 0.253 local terms energy: -242.152951 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -681.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.427784 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -191.344 Base-Backbone interact. energy: 0.994 local terms energy: -235.185906 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -757.388660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.388660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.988660 (E_RNA) where: Base-Base interactions energy: -476.764 where: short stacking energy: -197.788 Base-Backbone interact. energy: 2.306 local terms energy: -232.530103 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: -50.400 (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: 406 Temperature: 1.200000 Total energy: -569.703575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.303575 (E_RNA) where: Base-Base interactions energy: -301.519 where: short stacking energy: -154.789 Base-Backbone interact. energy: -1.107 local terms energy: -216.677979 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -500.117835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.117835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.517835 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.524 local terms energy: -191.239035 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -453.289898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.289898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.489898 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -106.960 Base-Backbone interact. energy: 1.271 local terms energy: -172.635714 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -415.650323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.650323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.850323 (E_RNA) where: Base-Base interactions energy: -187.367 where: short stacking energy: -86.994 Base-Backbone interact. energy: -1.613 local terms energy: -179.870679 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: -46.800 (S_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: 407 Temperature: 0.900000 Total energy: -980.676152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.676152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.276152 (E_RNA) where: Base-Base interactions energy: -628.711 where: short stacking energy: -286.164 Base-Backbone interact. energy: -0.640 local terms energy: -300.925444 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -84.628 Dist. restrs. and SS energy: -50.400 (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: 407 Temperature: 0.950000 Total energy: -937.848099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.848099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.448099 (E_RNA) where: Base-Base interactions energy: -593.040 where: short stacking energy: -268.587 Base-Backbone interact. energy: 0.890 local terms energy: -295.297807 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -889.142307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.142307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.742307 (E_RNA) where: Base-Base interactions energy: -551.547 where: short stacking energy: -252.347 Base-Backbone interact. energy: -0.136 local terms energy: -287.060089 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -83.783 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -772.828163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.828163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.228163 (E_RNA) where: Base-Base interactions energy: -496.466 where: short stacking energy: -212.503 Base-Backbone interact. energy: -1.874 local terms energy: -225.888682 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -683.642524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.642524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.842524 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -187.955 Base-Backbone interact. energy: -1.947 local terms energy: -221.568302 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -733.616272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.616272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.216272 (E_RNA) where: Base-Base interactions energy: -455.692 where: short stacking energy: -201.813 Base-Backbone interact. energy: -0.779 local terms energy: -226.745744 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: -50.400 (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: 407 Temperature: 1.200000 Total energy: -566.441036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.041036 (E_RNA) where: Base-Base interactions energy: -311.757 where: short stacking energy: -152.100 Base-Backbone interact. energy: 0.914 local terms energy: -205.197823 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -524.275965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.275965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.875965 (E_RNA) where: Base-Base interactions energy: -273.952 where: short stacking energy: -142.161 Base-Backbone interact. energy: -1.033 local terms energy: -198.890609 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -500.931430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.531430 (E_RNA) where: Base-Base interactions energy: -272.120 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.375 local terms energy: -178.036773 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -404.937648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.937648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.537648 (E_RNA) where: Base-Base interactions energy: -194.981 where: short stacking energy: -83.996 Base-Backbone interact. energy: -0.964 local terms energy: -158.592771 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -978.323530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.323530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.923530 (E_RNA) where: Base-Base interactions energy: -616.124 where: short stacking energy: -285.376 Base-Backbone interact. energy: -0.636 local terms energy: -311.162825 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -90.667 Dist. restrs. and SS energy: -50.400 (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: 408 Temperature: 0.950000 Total energy: -941.500127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.500127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.100127 (E_RNA) where: Base-Base interactions energy: -589.170 where: short stacking energy: -282.013 Base-Backbone interact. energy: 0.146 local terms energy: -302.076673 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -92.840 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -900.452093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.452093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.852093 (E_RNA) where: Base-Base interactions energy: -584.174 where: short stacking energy: -246.834 Base-Backbone interact. energy: -0.458 local terms energy: -267.220158 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -783.860010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.860010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.460010 (E_RNA) where: Base-Base interactions energy: -502.613 where: short stacking energy: -200.839 Base-Backbone interact. energy: 0.591 local terms energy: -231.438505 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -772.094621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.094621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.694621 (E_RNA) where: Base-Base interactions energy: -483.887 where: short stacking energy: -217.312 Base-Backbone interact. energy: -2.924 local terms energy: -234.883807 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -673.560942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.560942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.960942 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -176.187 Base-Backbone interact. energy: 0.636 local terms energy: -240.864376 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -585.495232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.095232 (E_RNA) where: Base-Base interactions energy: -336.213 where: short stacking energy: -176.588 Base-Backbone interact. energy: 0.730 local terms energy: -199.612692 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -515.403407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.403407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.803407 (E_RNA) where: Base-Base interactions energy: -262.535 where: short stacking energy: -140.004 Base-Backbone interact. energy: 2.162 local terms energy: -206.431064 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -466.490508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.490508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.090508 (E_RNA) where: Base-Base interactions energy: -231.591 where: short stacking energy: -105.609 Base-Backbone interact. energy: 0.472 local terms energy: -184.970836 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -423.569050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.569050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.969050 (E_RNA) where: Base-Base interactions energy: -222.858 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.725 local terms energy: -151.385795 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -972.932986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.932986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.532986 (E_RNA) where: Base-Base interactions energy: -634.093 where: short stacking energy: -292.243 Base-Backbone interact. energy: -0.245 local terms energy: -288.195010 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -88.702 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -930.217830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.217830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.817830 (E_RNA) where: Base-Base interactions energy: -583.509 where: short stacking energy: -264.369 Base-Backbone interact. energy: 0.504 local terms energy: -296.812522 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -954.457625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.457625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.057625 (E_RNA) where: Base-Base interactions energy: -620.514 where: short stacking energy: -266.160 Base-Backbone interact. energy: -0.295 local terms energy: -283.248409 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -784.557023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.557023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.157023 (E_RNA) where: Base-Base interactions energy: -492.236 where: short stacking energy: -227.812 Base-Backbone interact. energy: -2.013 local terms energy: -239.907985 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -733.529578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.529578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.929578 (E_RNA) where: Base-Base interactions energy: -472.357 where: short stacking energy: -185.599 Base-Backbone interact. energy: 1.370 local terms energy: -213.941932 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -685.846958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.846958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.246958 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -192.854 Base-Backbone interact. energy: -0.816 local terms energy: -224.254224 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -558.083708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.683708 (E_RNA) where: Base-Base interactions energy: -306.930 where: short stacking energy: -149.297 Base-Backbone interact. energy: 1.636 local terms energy: -202.389377 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -524.625685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.625685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.225685 (E_RNA) where: Base-Base interactions energy: -280.281 where: short stacking energy: -136.594 Base-Backbone interact. energy: 2.453 local terms energy: -196.397235 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -456.427034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.427034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.827034 (E_RNA) where: Base-Base interactions energy: -216.923 where: short stacking energy: -118.942 Base-Backbone interact. energy: 5.769 local terms energy: -196.672121 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -451.184625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.184625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.584625 (E_RNA) where: Base-Base interactions energy: -252.610 where: short stacking energy: -121.878 Base-Backbone interact. energy: 3.289 local terms energy: -153.263252 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -960.756767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.756767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.356767 (E_RNA) where: Base-Base interactions energy: -602.981 where: short stacking energy: -268.782 Base-Backbone interact. energy: -1.556 local terms energy: -305.819104 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -86.703 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -942.133406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.133406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.533406 (E_RNA) where: Base-Base interactions energy: -609.480 where: short stacking energy: -268.460 Base-Backbone interact. energy: -0.093 local terms energy: -283.959927 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -75.919 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -932.517549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.517549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.117549 (E_RNA) where: Base-Base interactions energy: -589.716 where: short stacking energy: -289.372 Base-Backbone interact. energy: -0.484 local terms energy: -291.918104 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -89.640 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -784.050763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.050763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.650763 (E_RNA) where: Base-Base interactions energy: -500.859 where: short stacking energy: -224.560 Base-Backbone interact. energy: 0.072 local terms energy: -232.863901 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -741.971859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.971859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.371859 (E_RNA) where: Base-Base interactions energy: -473.197 where: short stacking energy: -187.515 Base-Backbone interact. energy: 1.736 local terms energy: -221.910805 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -652.378903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.378903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978903 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -169.778 Base-Backbone interact. energy: 1.007 local terms energy: -212.412300 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -660.058518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.058518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.658518 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -184.921 Base-Backbone interact. energy: -2.273 local terms energy: -213.257813 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -565.310500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910500 (E_RNA) where: Base-Base interactions energy: -310.254 where: short stacking energy: -153.782 Base-Backbone interact. energy: 1.272 local terms energy: -205.928075 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -440.389347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.389347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789347 (E_RNA) where: Base-Base interactions energy: -235.623 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.132 local terms energy: -156.034930 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -443.805060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.805060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.405060 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -104.411 Base-Backbone interact. energy: 0.580 local terms energy: -169.247018 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -960.436329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.436329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.036329 (E_RNA) where: Base-Base interactions energy: -611.074 where: short stacking energy: -257.036 Base-Backbone interact. energy: -0.691 local terms energy: -298.271047 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -85.306 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -944.905787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.905787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.305787 (E_RNA) where: Base-Base interactions energy: -602.128 where: short stacking energy: -264.734 Base-Backbone interact. energy: -0.410 local terms energy: -293.767615 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -923.609188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.609188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.209188 (E_RNA) where: Base-Base interactions energy: -591.759 where: short stacking energy: -266.261 Base-Backbone interact. energy: -0.520 local terms energy: -280.930222 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -754.528695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.528695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.128695 (E_RNA) where: Base-Base interactions energy: -475.343 where: short stacking energy: -195.447 Base-Backbone interact. energy: 8.670 local terms energy: -237.456531 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -757.288434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.288434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.888434 (E_RNA) where: Base-Base interactions energy: -481.100 where: short stacking energy: -206.707 Base-Backbone interact. energy: -0.493 local terms energy: -225.295308 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -678.545898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.545898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.145898 (E_RNA) where: Base-Base interactions energy: -411.649 where: short stacking energy: -195.933 Base-Backbone interact. energy: 1.148 local terms energy: -217.644689 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -652.233403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.233403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633403 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -171.468 Base-Backbone interact. energy: -1.722 local terms energy: -211.508246 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -557.103689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.703689 (E_RNA) where: Base-Base interactions energy: -326.060 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.154 local terms energy: -180.489330 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -435.886288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.886288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.486288 (E_RNA) where: Base-Base interactions energy: -206.405 where: short stacking energy: -108.879 Base-Backbone interact. energy: -1.902 local terms energy: -177.179710 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -412.973062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.973062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.573062 (E_RNA) where: Base-Base interactions energy: -189.569 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.542 local terms energy: -172.461578 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -950.623241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.623241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.223241 (E_RNA) where: Base-Base interactions energy: -622.949 where: short stacking energy: -285.337 Base-Backbone interact. energy: 3.427 local terms energy: -280.701413 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -942.389399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.389399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.789399 (E_RNA) where: Base-Base interactions energy: -598.488 where: short stacking energy: -273.974 Base-Backbone interact. energy: 0.494 local terms energy: -295.795685 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -85.605 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -927.085978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.085978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.685978 (E_RNA) where: Base-Base interactions energy: -595.464 where: short stacking energy: -281.566 Base-Backbone interact. energy: -1.313 local terms energy: -279.908225 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -79.723 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -769.089812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.089812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.489812 (E_RNA) where: Base-Base interactions energy: -487.525 where: short stacking energy: -206.862 Base-Backbone interact. energy: -1.019 local terms energy: -231.945332 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -773.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.024197 (E_RNA) where: Base-Base interactions energy: -480.041 where: short stacking energy: -222.182 Base-Backbone interact. energy: -0.713 local terms energy: -244.269990 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -674.217102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.217102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.817102 (E_RNA) where: Base-Base interactions energy: -375.961 where: short stacking energy: -193.042 Base-Backbone interact. energy: 0.075 local terms energy: -247.931008 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: -50.400 (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: 412 Temperature: 1.200000 Total energy: -583.702928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.702928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302928 (E_RNA) where: Base-Base interactions energy: -330.942 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.610 local terms energy: -201.751590 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -603.638048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038048 (E_RNA) where: Base-Base interactions energy: -348.627 where: short stacking energy: -156.640 Base-Backbone interact. energy: -1.392 local terms energy: -205.019178 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -444.772021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.772021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.372021 (E_RNA) where: Base-Base interactions energy: -225.115 where: short stacking energy: -130.724 Base-Backbone interact. energy: -0.685 local terms energy: -168.571819 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -438.256476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.256476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.856476 (E_RNA) where: Base-Base interactions energy: -218.938 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.987 local terms energy: -167.931903 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -955.765036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.765036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.165036 (E_RNA) where: Base-Base interactions energy: -615.174 where: short stacking energy: -273.753 Base-Backbone interact. energy: -0.843 local terms energy: -291.148938 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -84.805 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -950.288149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.288149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.688149 (E_RNA) where: Base-Base interactions energy: -614.015 where: short stacking energy: -284.926 Base-Backbone interact. energy: -1.462 local terms energy: -286.211816 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -80.968 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -916.541449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.541449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.941449 (E_RNA) where: Base-Base interactions energy: -587.142 where: short stacking energy: -273.208 Base-Backbone interact. energy: -0.478 local terms energy: -280.321168 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -81.883 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -770.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.269377 (E_RNA) where: Base-Base interactions energy: -493.061 where: short stacking energy: -205.036 Base-Backbone interact. energy: -2.437 local terms energy: -224.771074 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -738.719233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.719233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.319233 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -191.255 Base-Backbone interact. energy: -3.271 local terms energy: -237.586684 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -718.065910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.065910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.265910 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -201.721 Base-Backbone interact. energy: -1.145 local terms energy: -233.279572 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: -46.800 (S_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: 413 Temperature: 1.200000 Total energy: -630.035565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.035565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435565 (E_RNA) where: Base-Base interactions energy: -372.147 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.640 local terms energy: -208.647966 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -606.498552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.498552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098552 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -153.736 Base-Backbone interact. energy: -1.360 local terms energy: -201.571084 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -455.325792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.325792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.925792 (E_RNA) where: Base-Base interactions energy: -225.553 where: short stacking energy: -120.105 Base-Backbone interact. energy: 0.076 local terms energy: -179.448880 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -441.637138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.637138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.037138 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.268 local terms energy: -170.650092 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -967.909833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.909833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.509833 (E_RNA) where: Base-Base interactions energy: -621.904 where: short stacking energy: -285.829 Base-Backbone interact. energy: -0.306 local terms energy: -295.299840 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: -50.400 (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: 414 Temperature: 0.950000 Total energy: -961.935001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.935001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.335001 (E_RNA) where: Base-Base interactions energy: -613.007 where: short stacking energy: -278.433 Base-Backbone interact. energy: -2.229 local terms energy: -298.099374 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -919.299647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.299647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.899647 (E_RNA) where: Base-Base interactions energy: -576.988 where: short stacking energy: -271.386 Base-Backbone interact. energy: -0.421 local terms energy: -291.490787 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -69.187 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -82.895 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -805.126667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.126667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.726667 (E_RNA) where: Base-Base interactions energy: -486.163 where: short stacking energy: -215.570 Base-Backbone interact. energy: 0.256 local terms energy: -268.819655 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -66.674 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -763.528543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.528543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.128543 (E_RNA) where: Base-Base interactions energy: -490.938 where: short stacking energy: -211.574 Base-Backbone interact. energy: -1.464 local terms energy: -220.727071 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -721.955047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.955047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.355047 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -193.728 Base-Backbone interact. energy: 0.953 local terms energy: -230.827997 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -631.157683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.157683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.757683 (E_RNA) where: Base-Base interactions energy: -369.740 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.988 local terms energy: -210.029951 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -556.387877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787877 (E_RNA) where: Base-Base interactions energy: -318.433 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.386 local terms energy: -188.968773 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -453.890783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.890783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.290783 (E_RNA) where: Base-Base interactions energy: -206.554 where: short stacking energy: -104.937 Base-Backbone interact. energy: -0.626 local terms energy: -198.111161 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -415.889245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.889245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.089245 (E_RNA) where: Base-Base interactions energy: -200.997 where: short stacking energy: -113.027 Base-Backbone interact. energy: -1.128 local terms energy: -166.964728 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: -46.800 (S_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: 415 Temperature: 0.900000 Total energy: -974.322637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.322637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.922637 (E_RNA) where: Base-Base interactions energy: -619.413 where: short stacking energy: -283.686 Base-Backbone interact. energy: 1.200 local terms energy: -305.709882 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -916.905692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.905692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.505692 (E_RNA) where: Base-Base interactions energy: -569.935 where: short stacking energy: -264.757 Base-Backbone interact. energy: 0.201 local terms energy: -296.771067 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -83.057 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -930.479606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.479606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.879606 (E_RNA) where: Base-Base interactions energy: -595.593 where: short stacking energy: -262.325 Base-Backbone interact. energy: 0.894 local terms energy: -287.180539 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -791.793384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.793384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.393384 (E_RNA) where: Base-Base interactions energy: -493.550 where: short stacking energy: -226.062 Base-Backbone interact. energy: -1.403 local terms energy: -246.439727 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -808.612879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.612879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.212879 (E_RNA) where: Base-Base interactions energy: -517.586 where: short stacking energy: -214.716 Base-Backbone interact. energy: -0.968 local terms energy: -239.659050 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -718.126319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.126319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.726319 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -188.545 Base-Backbone interact. energy: -1.655 local terms energy: -232.683539 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: -50.400 (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: 415 Temperature: 1.200000 Total energy: -624.201040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.201040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801040 (E_RNA) where: Base-Base interactions energy: -355.413 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.902 local terms energy: -217.485767 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -539.727583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.927583 (E_RNA) where: Base-Base interactions energy: -308.693 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.073 local terms energy: -184.162016 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. 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: -446.754120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.754120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.154120 (E_RNA) where: Base-Base interactions energy: -213.451 where: short stacking energy: -113.681 Base-Backbone interact. energy: 5.915 local terms energy: -190.617491 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -421.581411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.581411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.981411 (E_RNA) where: Base-Base interactions energy: -188.705 where: short stacking energy: -94.826 Base-Backbone interact. energy: 1.065 local terms energy: -185.340715 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -972.395488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.395488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.795488 (E_RNA) where: Base-Base interactions energy: -626.106 where: short stacking energy: -279.317 Base-Backbone interact. energy: -0.780 local terms energy: -296.908901 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: -48.600 (S_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: 416 Temperature: 0.950000 Total energy: -953.186539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.186539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.586539 (E_RNA) where: Base-Base interactions energy: -594.870 where: short stacking energy: -281.128 Base-Backbone interact. energy: -0.624 local terms energy: -309.092393 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -87.956 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -929.708028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.708028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.108028 (E_RNA) where: Base-Base interactions energy: -598.946 where: short stacking energy: -275.217 Base-Backbone interact. energy: 0.906 local terms energy: -283.067760 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -80.333 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -810.588698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.588698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.188698 (E_RNA) where: Base-Base interactions energy: -521.883 where: short stacking energy: -249.256 Base-Backbone interact. energy: 0.716 local terms energy: -239.021391 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -788.143767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.143767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.743767 (E_RNA) where: Base-Base interactions energy: -498.940 where: short stacking energy: -203.416 Base-Backbone interact. energy: -2.705 local terms energy: -236.099171 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -688.450427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.450427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.250427 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -203.690 Base-Backbone interact. energy: -1.957 local terms energy: -226.197719 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -636.505460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.505460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105460 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -181.145 Base-Backbone interact. energy: -1.173 local terms energy: -202.583172 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -599.588698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.588698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988698 (E_RNA) where: Base-Base interactions energy: -347.453 where: short stacking energy: -167.423 Base-Backbone interact. energy: 5.027 local terms energy: -208.562865 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -445.554839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.554839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.154839 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.423 local terms energy: -173.028258 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -410.611969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.611969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.011969 (E_RNA) where: Base-Base interactions energy: -199.784 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.329 local terms energy: -161.898808 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -990.390659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.390659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.990659 (E_RNA) where: Base-Base interactions energy: -635.326 where: short stacking energy: -286.578 Base-Backbone interact. energy: 0.212 local terms energy: -304.877205 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -951.992329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.992329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.592329 (E_RNA) where: Base-Base interactions energy: -620.692 where: short stacking energy: -260.200 Base-Backbone interact. energy: -0.445 local terms energy: -280.455094 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -81.008 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -956.776811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.776811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.176811 (E_RNA) where: Base-Base interactions energy: -608.024 where: short stacking energy: -289.072 Base-Backbone interact. energy: -0.845 local terms energy: -299.308623 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -84.881 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -796.913102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.913102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.513102 (E_RNA) where: Base-Base interactions energy: -472.643 where: short stacking energy: -219.285 Base-Backbone interact. energy: -1.855 local terms energy: -272.015566 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -70.126 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -800.443192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.443192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.843192 (E_RNA) where: Base-Base interactions energy: -502.463 where: short stacking energy: -230.629 Base-Backbone interact. energy: -1.118 local terms energy: -248.261639 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -685.757923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.757923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.357923 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -182.135 Base-Backbone interact. energy: -1.949 local terms energy: -230.624002 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: -50.400 (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: 417 Temperature: 1.200000 Total energy: -629.702952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.702952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302952 (E_RNA) where: Base-Base interactions energy: -365.865 where: short stacking energy: -174.624 Base-Backbone interact. energy: -1.110 local terms energy: -212.328127 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -564.816904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216904 (E_RNA) where: Base-Base interactions energy: -324.216 where: short stacking energy: -155.202 Base-Backbone interact. energy: 3.252 local terms energy: -195.252571 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -460.403473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.403473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.803473 (E_RNA) where: Base-Base interactions energy: -247.813 where: short stacking energy: -120.158 Base-Backbone interact. energy: 3.270 local terms energy: -167.260392 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -404.722672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.722672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.922672 (E_RNA) where: Base-Base interactions energy: -198.694 where: short stacking energy: -95.479 Base-Backbone interact. energy: 12.674 local terms energy: -171.902145 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: -46.800 (S_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: 418 Temperature: 0.900000 Total energy: -961.577683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.577683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.977683 (E_RNA) where: Base-Base interactions energy: -613.122 where: short stacking energy: -288.951 Base-Backbone interact. energy: 0.397 local terms energy: -300.251906 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -86.623 Dist. restrs. and SS energy: -48.600 (S_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: 418 Temperature: 0.950000 Total energy: -952.495389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.495389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.695389 (E_RNA) where: Base-Base interactions energy: -600.899 where: short stacking energy: -282.478 Base-Backbone interact. energy: -0.947 local terms energy: -303.849236 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -87.176 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -940.951835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.951835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.551835 (E_RNA) where: Base-Base interactions energy: -618.805 where: short stacking energy: -275.080 Base-Backbone interact. energy: -0.255 local terms energy: -271.491741 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -79.562 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -813.236320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.236320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.836320 (E_RNA) where: Base-Base interactions energy: -497.755 where: short stacking energy: -227.120 Base-Backbone interact. energy: -3.484 local terms energy: -261.597841 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -768.586380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.586380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.986380 (E_RNA) where: Base-Base interactions energy: -474.766 where: short stacking energy: -221.662 Base-Backbone interact. energy: -0.629 local terms energy: -244.591722 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -46.571 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -711.035130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.035130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.435130 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -200.920 Base-Backbone interact. energy: -1.346 local terms energy: -244.173623 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -646.056565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.056565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.256565 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -171.374 Base-Backbone interact. energy: 0.141 local terms energy: -221.378444 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -520.759959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.759959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.359959 (E_RNA) where: Base-Base interactions energy: -296.492 where: short stacking energy: -127.165 Base-Backbone interact. energy: 4.726 local terms energy: -178.593779 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -419.399659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.399659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.999659 (E_RNA) where: Base-Base interactions energy: -205.281 where: short stacking energy: -105.782 Base-Backbone interact. energy: -1.000 local terms energy: -162.718095 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -428.615233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.615233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.215233 (E_RNA) where: Base-Base interactions energy: -199.528 where: short stacking energy: -107.106 Base-Backbone interact. energy: 0.343 local terms energy: -179.030748 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -972.319430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.319430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.919430 (E_RNA) where: Base-Base interactions energy: -620.037 where: short stacking energy: -284.778 Base-Backbone interact. energy: -0.836 local terms energy: -301.047035 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -83.949 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -949.036661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.036661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.636661 (E_RNA) where: Base-Base interactions energy: -601.908 where: short stacking energy: -278.454 Base-Backbone interact. energy: -1.517 local terms energy: -295.211702 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -86.290 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -953.223440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.223440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.823440 (E_RNA) where: Base-Base interactions energy: -612.415 where: short stacking energy: -273.514 Base-Backbone interact. energy: 0.561 local terms energy: -290.969757 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -81.864 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -797.552693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.552693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.152693 (E_RNA) where: Base-Base interactions energy: -501.620 where: short stacking energy: -238.687 Base-Backbone interact. energy: 0.908 local terms energy: -246.440936 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -66.868 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -748.492073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.492073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.092073 (E_RNA) where: Base-Base interactions energy: -455.492 where: short stacking energy: -205.059 Base-Backbone interact. energy: -1.335 local terms energy: -241.264793 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -657.275794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.275794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.675794 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -190.710 Base-Backbone interact. energy: -0.036 local terms energy: -220.812393 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -674.870773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.870773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.470773 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -179.571 Base-Backbone interact. energy: 0.941 local terms energy: -230.799346 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -542.409155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.409155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.009155 (E_RNA) where: Base-Base interactions energy: -319.629 where: short stacking energy: -158.031 Base-Backbone interact. energy: 0.970 local terms energy: -173.350730 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -444.207342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.207342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.607342 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.123 local terms energy: -161.324409 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -450.878251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.878251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.478251 (E_RNA) where: Base-Base interactions energy: -201.600 where: short stacking energy: -121.311 Base-Backbone interact. energy: -0.794 local terms energy: -198.084458 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -970.119205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.119205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.719205 (E_RNA) where: Base-Base interactions energy: -622.608 where: short stacking energy: -273.618 Base-Backbone interact. energy: 0.063 local terms energy: -297.173472 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -87.777 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -957.563767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.563767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.163767 (E_RNA) where: Base-Base interactions energy: -618.929 where: short stacking energy: -274.743 Base-Backbone interact. energy: 1.310 local terms energy: -289.544832 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -84.371 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -943.340670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.340670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.740670 (E_RNA) where: Base-Base interactions energy: -608.459 where: short stacking energy: -289.047 Base-Backbone interact. energy: -0.256 local terms energy: -286.026085 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -83.303 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -825.938874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.938874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.338874 (E_RNA) where: Base-Base interactions energy: -500.710 where: short stacking energy: -238.892 Base-Backbone interact. energy: -0.663 local terms energy: -275.965862 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -75.948 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -746.098120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.098120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.698120 (E_RNA) where: Base-Base interactions energy: -462.754 where: short stacking energy: -195.931 Base-Backbone interact. energy: -0.494 local terms energy: -232.449787 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -649.520117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.520117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.120117 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -184.561 Base-Backbone interact. energy: -0.466 local terms energy: -205.445519 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: -50.400 (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: 420 Temperature: 1.200000 Total energy: -679.994476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.994476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.194476 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -185.020 Base-Backbone interact. energy: -1.036 local terms energy: -221.895245 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -589.143037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743037 (E_RNA) where: Base-Base interactions energy: -347.852 where: short stacking energy: -173.333 Base-Backbone interact. energy: -1.853 local terms energy: -189.038347 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -437.316381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.316381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.116381 (E_RNA) where: Base-Base interactions energy: -232.056 where: short stacking energy: -137.453 Base-Backbone interact. energy: 3.079 local terms energy: -165.139803 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: -43.200 (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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -452.926586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.926586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.726586 (E_RNA) where: Base-Base interactions energy: -225.364 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.454 local terms energy: -183.908766 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: -43.200 (S_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: 421 Temperature: 0.900000 Total energy: -967.081395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.081395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.681395 (E_RNA) where: Base-Base interactions energy: -605.677 where: short stacking energy: -271.867 Base-Backbone interact. energy: 2.385 local terms energy: -313.389536 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -88.604 Dist. restrs. and SS energy: -50.400 (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: 421 Temperature: 0.950000 Total energy: -952.834676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.834676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.434676 (E_RNA) where: Base-Base interactions energy: -618.346 where: short stacking energy: -271.240 Base-Backbone interact. energy: -0.903 local terms energy: -283.185289 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -78.608 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -954.052460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.052460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.652460 (E_RNA) where: Base-Base interactions energy: -608.538 where: short stacking energy: -282.918 Base-Backbone interact. energy: -0.215 local terms energy: -294.899645 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -91.950 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -807.040315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.040315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.440315 (E_RNA) where: Base-Base interactions energy: -500.942 where: short stacking energy: -236.768 Base-Backbone interact. energy: -2.108 local terms energy: -255.390050 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -772.137999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.137999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.737999 (E_RNA) where: Base-Base interactions energy: -489.583 where: short stacking energy: -218.622 Base-Backbone interact. energy: 0.183 local terms energy: -232.338286 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -756.844166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.844166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.244166 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -210.897 Base-Backbone interact. energy: 1.272 local terms energy: -264.073158 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -642.974873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.974873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374873 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.586 local terms energy: -204.254197 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -442.368928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.368928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.968928 (E_RNA) where: Base-Base interactions energy: -218.068 where: short stacking energy: -100.580 Base-Backbone interact. energy: 1.002 local terms energy: -174.903008 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -489.296411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.296411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.296411 (E_RNA) where: Base-Base interactions energy: -252.438 where: short stacking energy: -125.551 Base-Backbone interact. energy: 5.552 local terms energy: -197.410640 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -430.674373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.674373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.074373 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -107.574 Base-Backbone interact. energy: 1.832 local terms energy: -183.377121 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -975.220319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.220319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.820319 (E_RNA) where: Base-Base interactions energy: -637.773 where: short stacking energy: -281.030 Base-Backbone interact. energy: 0.633 local terms energy: -287.680232 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -964.355017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.955017 (E_RNA) where: Base-Base interactions energy: -618.048 where: short stacking energy: -284.574 Base-Backbone interact. energy: 0.791 local terms energy: -296.698107 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -86.833 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -947.539454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.539454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.139454 (E_RNA) where: Base-Base interactions energy: -604.463 where: short stacking energy: -277.033 Base-Backbone interact. energy: -0.033 local terms energy: -292.643192 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -89.377 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -796.231810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.231810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.631810 (E_RNA) where: Base-Base interactions energy: -484.020 where: short stacking energy: -226.192 Base-Backbone interact. energy: -1.111 local terms energy: -262.501177 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -766.026820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.026820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.626820 (E_RNA) where: Base-Base interactions energy: -493.730 where: short stacking energy: -218.776 Base-Backbone interact. energy: -1.381 local terms energy: -220.515825 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -722.995044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.995044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.195044 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -176.372 Base-Backbone interact. energy: 0.721 local terms energy: -252.226392 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -58.768 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: -46.800 (S_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: -588.291242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.891242 (E_RNA) where: Base-Base interactions energy: -331.951 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.645 local terms energy: -205.295239 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: -50.400 (S_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: 422 Temperature: 1.250000 Total energy: -465.712265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.712265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.312265 (E_RNA) where: Base-Base interactions energy: -238.303 where: short stacking energy: -139.199 Base-Backbone interact. energy: 1.027 local terms energy: -178.035904 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -489.642630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.642630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.242630 (E_RNA) where: Base-Base interactions energy: -272.571 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.309 local terms energy: -166.362692 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -421.034985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.034985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.434985 (E_RNA) where: Base-Base interactions energy: -201.265 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.380 local terms energy: -170.789954 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -966.455253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.455253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.055253 (E_RNA) where: Base-Base interactions energy: -624.901 where: short stacking energy: -264.356 Base-Backbone interact. energy: -0.414 local terms energy: -290.740924 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -78.422 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -950.534841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.534841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.134841 (E_RNA) where: Base-Base interactions energy: -599.537 where: short stacking energy: -282.155 Base-Backbone interact. energy: -0.268 local terms energy: -300.329837 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -91.052 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -949.234228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.234228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.834228 (E_RNA) where: Base-Base interactions energy: -595.028 where: short stacking energy: -278.905 Base-Backbone interact. energy: -0.679 local terms energy: -303.128018 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -90.095 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -798.287369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.287369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.887369 (E_RNA) where: Base-Base interactions energy: -481.568 where: short stacking energy: -225.660 Base-Backbone interact. energy: -1.075 local terms energy: -265.244460 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -766.611854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.611854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.011854 (E_RNA) where: Base-Base interactions energy: -471.491 where: short stacking energy: -224.164 Base-Backbone interact. energy: -0.885 local terms energy: -245.636691 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -652.093627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.093627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693627 (E_RNA) where: Base-Base interactions energy: -376.601 where: short stacking energy: -181.010 Base-Backbone interact. energy: 1.029 local terms energy: -226.121810 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -577.567882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967882 (E_RNA) where: Base-Base interactions energy: -320.689 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.131 local terms energy: -208.147502 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -509.928927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.328927 (E_RNA) where: Base-Base interactions energy: -262.840 where: short stacking energy: -132.156 Base-Backbone interact. energy: -0.231 local terms energy: -198.258158 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -462.011165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.011165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.411165 (E_RNA) where: Base-Base interactions energy: -214.473 where: short stacking energy: -116.688 Base-Backbone interact. energy: -2.383 local terms energy: -196.554976 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -419.052653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.052653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.652653 (E_RNA) where: Base-Base interactions energy: -202.558 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.424 local terms energy: -165.670059 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -978.031347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.031347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.631347 (E_RNA) where: Base-Base interactions energy: -635.299 where: short stacking energy: -289.841 Base-Backbone interact. energy: -1.294 local terms energy: -291.037611 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -79.357 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -937.075874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.075874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.675874 (E_RNA) where: Base-Base interactions energy: -594.172 where: short stacking energy: -273.879 Base-Backbone interact. energy: -0.771 local terms energy: -291.732907 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -86.798 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -922.200808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.200808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.400808 (E_RNA) where: Base-Base interactions energy: -604.358 where: short stacking energy: -272.282 Base-Backbone interact. energy: 1.511 local terms energy: -272.553526 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: -46.800 (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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -811.893253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.893253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.493253 (E_RNA) where: Base-Base interactions energy: -487.374 where: short stacking energy: -245.367 Base-Backbone interact. energy: 1.838 local terms energy: -275.957314 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -79.570 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -781.469018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.469018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.869018 (E_RNA) where: Base-Base interactions energy: -475.614 where: short stacking energy: -212.757 Base-Backbone interact. energy: -0.201 local terms energy: -257.054303 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -625.423047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.423047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823047 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -156.221 Base-Backbone interact. energy: 1.735 local terms energy: -213.982661 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -614.225035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.225035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825035 (E_RNA) where: Base-Base interactions energy: -346.998 where: short stacking energy: -178.243 Base-Backbone interact. energy: 0.927 local terms energy: -217.753592 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -473.211895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.211895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.811895 (E_RNA) where: Base-Base interactions energy: -248.143 where: short stacking energy: -126.814 Base-Backbone interact. energy: -0.105 local terms energy: -174.564151 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -438.155210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.155210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.555210 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -112.778 Base-Backbone interact. energy: 2.143 local terms energy: -188.227196 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -429.294323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.294323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.894323 (E_RNA) where: Base-Base interactions energy: -206.925 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.025 local terms energy: -171.944003 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -985.125633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.125633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.725633 (E_RNA) where: Base-Base interactions energy: -646.365 where: short stacking energy: -284.535 Base-Backbone interact. energy: 1.089 local terms energy: -289.449400 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -936.762482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.762482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.362482 (E_RNA) where: Base-Base interactions energy: -600.998 where: short stacking energy: -273.396 Base-Backbone interact. energy: 0.379 local terms energy: -285.744065 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -83.217 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -925.994916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.994916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.594916 (E_RNA) where: Base-Base interactions energy: -584.190 where: short stacking energy: -279.730 Base-Backbone interact. energy: -0.173 local terms energy: -291.231864 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -808.475105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.475105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.875105 (E_RNA) where: Base-Base interactions energy: -504.949 where: short stacking energy: -252.200 Base-Backbone interact. energy: -0.701 local terms energy: -254.224973 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -778.179008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.179008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.779008 (E_RNA) where: Base-Base interactions energy: -484.333 where: short stacking energy: -221.839 Base-Backbone interact. energy: 1.311 local terms energy: -244.757307 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -701.559095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.559095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.759095 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -210.082 Base-Backbone interact. energy: 0.902 local terms energy: -232.002078 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: -46.800 (S_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: 425 Temperature: 1.200000 Total energy: -597.711453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.311453 (E_RNA) where: Base-Base interactions energy: -350.288 where: short stacking energy: -148.827 Base-Backbone interact. energy: 0.541 local terms energy: -197.564489 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: -50.400 (S_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: 425 Temperature: 1.250000 Total energy: -505.144450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.144450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.744450 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -132.674 Base-Backbone interact. energy: 1.306 local terms energy: -202.075918 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -443.565214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.565214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.965214 (E_RNA) where: Base-Base interactions energy: -222.069 where: short stacking energy: -113.303 Base-Backbone interact. energy: 0.641 local terms energy: -173.536521 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -415.117228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.117228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.717228 (E_RNA) where: Base-Base interactions energy: -201.089 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.895 local terms energy: -162.732485 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -961.648944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.648944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.248944 (E_RNA) where: Base-Base interactions energy: -622.212 where: short stacking energy: -262.022 Base-Backbone interact. energy: -1.558 local terms energy: -287.479171 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -971.130965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.130965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.730965 (E_RNA) where: Base-Base interactions energy: -615.722 where: short stacking energy: -280.517 Base-Backbone interact. energy: -0.303 local terms energy: -304.706104 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -89.561 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -941.553011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.553011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.953011 (E_RNA) where: Base-Base interactions energy: -616.574 where: short stacking energy: -280.251 Base-Backbone interact. energy: -0.132 local terms energy: -276.247109 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -91.203 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -810.444468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.444468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.044468 (E_RNA) where: Base-Base interactions energy: -501.383 where: short stacking energy: -245.735 Base-Backbone interact. energy: 2.644 local terms energy: -261.305099 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -747.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.592293 (E_RNA) where: Base-Base interactions energy: -465.795 where: short stacking energy: -216.720 Base-Backbone interact. energy: -1.456 local terms energy: -230.340945 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -56.731 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -704.676963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.676963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.076963 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -204.920 Base-Backbone interact. energy: -1.033 local terms energy: -245.560679 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -512.918590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.918590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318590 (E_RNA) where: Base-Base interactions energy: -262.709 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.853 local terms energy: -200.756531 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -507.206172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.206172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.806172 (E_RNA) where: Base-Base interactions energy: -261.757 where: short stacking energy: -135.347 Base-Backbone interact. energy: -1.185 local terms energy: -193.864460 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -462.769506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.769506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.169506 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -109.178 Base-Backbone interact. energy: 0.443 local terms energy: -164.680012 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -448.260992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.260992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.860992 (E_RNA) where: Base-Base interactions energy: -232.515 where: short stacking energy: -119.509 Base-Backbone interact. energy: 0.573 local terms energy: -165.919290 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -965.784854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.784854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.384854 (E_RNA) where: Base-Base interactions energy: -624.594 where: short stacking energy: -285.384 Base-Backbone interact. energy: -1.575 local terms energy: -289.216226 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -952.200930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.200930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.800930 (E_RNA) where: Base-Base interactions energy: -595.269 where: short stacking energy: -268.491 Base-Backbone interact. energy: -0.494 local terms energy: -306.038030 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -85.850 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -922.184957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.184957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.784957 (E_RNA) where: Base-Base interactions energy: -572.881 where: short stacking energy: -257.996 Base-Backbone interact. energy: -0.303 local terms energy: -298.600189 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -81.234 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -794.796226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.796226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.396226 (E_RNA) where: Base-Base interactions energy: -471.450 where: short stacking energy: -238.530 Base-Backbone interact. energy: -0.163 local terms energy: -272.782447 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -732.857318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.857318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.257318 (E_RNA) where: Base-Base interactions energy: -449.446 where: short stacking energy: -189.060 Base-Backbone interact. energy: -1.946 local terms energy: -232.866161 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -689.196821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.196821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.796821 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -182.311 Base-Backbone interact. energy: -0.640 local terms energy: -236.346164 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -553.938298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538298 (E_RNA) where: Base-Base interactions energy: -302.277 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.741 local terms energy: -200.520823 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -512.962147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.962147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.362147 (E_RNA) where: Base-Base interactions energy: -276.698 where: short stacking energy: -131.638 Base-Backbone interact. energy: -1.492 local terms energy: -186.171507 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -463.507435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.507435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.707435 (E_RNA) where: Base-Base interactions energy: -237.833 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.446 local terms energy: -178.427947 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: -46.800 (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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -429.364629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.364629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.964629 (E_RNA) where: Base-Base interactions energy: -216.075 where: short stacking energy: -84.679 Base-Backbone interact. energy: -1.011 local terms energy: -161.878641 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -967.786200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.786200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.386200 (E_RNA) where: Base-Base interactions energy: -603.712 where: short stacking energy: -284.280 Base-Backbone interact. energy: -0.017 local terms energy: -313.657350 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -90.011 Dist. restrs. and SS energy: -50.400 (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: 428 Temperature: 0.950000 Total energy: -948.532805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.532805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.132805 (E_RNA) where: Base-Base interactions energy: -606.044 where: short stacking energy: -268.192 Base-Backbone interact. energy: -0.711 local terms energy: -291.377694 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -77.687 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -941.344165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.344165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.944165 (E_RNA) where: Base-Base interactions energy: -598.370 where: short stacking energy: -268.470 Base-Backbone interact. energy: 0.479 local terms energy: -293.053258 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -88.637 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -775.509897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.509897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.109897 (E_RNA) where: Base-Base interactions energy: -459.191 where: short stacking energy: -227.088 Base-Backbone interact. energy: -0.132 local terms energy: -265.787226 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -76.882 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -709.141297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.141297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.541297 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -207.049 Base-Backbone interact. energy: 0.539 local terms energy: -228.616259 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -701.489125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.489125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.889125 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -204.209 Base-Backbone interact. energy: 0.894 local terms energy: -222.950817 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -520.149868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.149868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.749868 (E_RNA) where: Base-Base interactions energy: -282.950 where: short stacking energy: -149.870 Base-Backbone interact. energy: 0.410 local terms energy: -187.210056 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -522.985887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.985887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.385887 (E_RNA) where: Base-Base interactions energy: -289.757 where: short stacking energy: -141.875 Base-Backbone interact. energy: 2.817 local terms energy: -187.445055 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -444.898913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.898913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.898913 (E_RNA) where: Base-Base interactions energy: -216.538 where: short stacking energy: -107.313 Base-Backbone interact. energy: -1.771 local terms energy: -181.590463 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -450.520843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.520843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.120843 (E_RNA) where: Base-Base interactions energy: -223.580 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.861 local terms energy: -175.680793 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -964.215448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.215448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.815448 (E_RNA) where: Base-Base interactions energy: -620.856 where: short stacking energy: -286.237 Base-Backbone interact. energy: -0.090 local terms energy: -292.869398 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -83.589 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -963.918507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.918507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.518507 (E_RNA) where: Base-Base interactions energy: -621.663 where: short stacking energy: -273.343 Base-Backbone interact. energy: -0.016 local terms energy: -291.839210 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -939.127877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.127877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.727877 (E_RNA) where: Base-Base interactions energy: -610.172 where: short stacking energy: -263.094 Base-Backbone interact. energy: 3.321 local terms energy: -281.876912 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -80.162 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -791.819447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.419447 (E_RNA) where: Base-Base interactions energy: -498.554 where: short stacking energy: -224.233 Base-Backbone interact. energy: -0.757 local terms energy: -242.108045 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -718.104618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.104618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.704618 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -207.713 Base-Backbone interact. energy: -1.673 local terms energy: -256.741846 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -681.488914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.488914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.088914 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -181.808 Base-Backbone interact. energy: -0.759 local terms energy: -207.256498 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -553.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343694 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -144.575 Base-Backbone interact. energy: -1.035 local terms energy: -209.556651 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -503.221937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.221937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.621937 (E_RNA) where: Base-Base interactions energy: -279.020 where: short stacking energy: -151.637 Base-Backbone interact. energy: -1.231 local terms energy: -174.370858 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -445.754134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.754134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.354134 (E_RNA) where: Base-Base interactions energy: -203.719 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.835 local terms energy: -190.799612 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -476.842767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.842767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.242767 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -126.809 Base-Backbone interact. energy: 3.545 local terms energy: -177.895014 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -954.248645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.248645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.848645 (E_RNA) where: Base-Base interactions energy: -593.384 where: short stacking energy: -274.594 Base-Backbone interact. energy: -0.081 local terms energy: -310.383514 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -84.201 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -978.148399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.148399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.748399 (E_RNA) where: Base-Base interactions energy: -619.759 where: short stacking energy: -299.229 Base-Backbone interact. energy: -0.469 local terms energy: -307.520582 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -93.170 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -943.273192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.273192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.873192 (E_RNA) where: Base-Base interactions energy: -610.424 where: short stacking energy: -277.427 Base-Backbone interact. energy: -1.764 local terms energy: -280.684573 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -813.031459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.031459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.631459 (E_RNA) where: Base-Base interactions energy: -519.855 where: short stacking energy: -224.479 Base-Backbone interact. energy: -1.458 local terms energy: -241.317884 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -706.964964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.964964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.564964 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -213.692 Base-Backbone interact. energy: 0.307 local terms energy: -220.339596 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -702.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.397446 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -192.167 Base-Backbone interact. energy: 1.405 local terms energy: -239.306154 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -501.859277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.859277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.459277 (E_RNA) where: Base-Base interactions energy: -257.700 where: short stacking energy: -132.184 Base-Backbone interact. energy: 1.070 local terms energy: -194.830191 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -460.667921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.667921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.267921 (E_RNA) where: Base-Base interactions energy: -229.897 where: short stacking energy: -124.464 Base-Backbone interact. energy: 0.225 local terms energy: -180.596167 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -490.016764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.016764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.616764 (E_RNA) where: Base-Base interactions energy: -250.908 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.374 local terms energy: -188.334348 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -467.441831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.041831 (E_RNA) where: Base-Base interactions energy: -236.991 where: short stacking energy: -96.234 Base-Backbone interact. energy: -2.127 local terms energy: -177.924142 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -968.244849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.244849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.844849 (E_RNA) where: Base-Base interactions energy: -609.448 where: short stacking energy: -271.720 Base-Backbone interact. energy: -0.912 local terms energy: -307.485177 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -62.509 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -86.180 Dist. restrs. and SS energy: -50.400 (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: 431 Temperature: 0.950000 Total energy: -955.894425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.894425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.494425 (E_RNA) where: Base-Base interactions energy: -615.665 where: short stacking energy: -278.764 Base-Backbone interact. energy: -1.068 local terms energy: -288.761708 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -936.749420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.749420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.349420 (E_RNA) where: Base-Base interactions energy: -581.484 where: short stacking energy: -267.890 Base-Backbone interact. energy: -1.172 local terms energy: -303.693046 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -797.609717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.609717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.809717 (E_RNA) where: Base-Base interactions energy: -483.089 where: short stacking energy: -228.826 Base-Backbone interact. energy: 2.058 local terms energy: -269.778508 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -756.932787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.932787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.332787 (E_RNA) where: Base-Base interactions energy: -478.505 where: short stacking energy: -217.112 Base-Backbone interact. energy: -0.002 local terms energy: -229.825588 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: -48.600 (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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -695.309789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.309789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.909789 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -187.684 Base-Backbone interact. energy: 0.102 local terms energy: -217.715925 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -484.701612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.701612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.301612 (E_RNA) where: Base-Base interactions energy: -240.373 where: short stacking energy: -103.331 Base-Backbone interact. energy: -1.771 local terms energy: -192.158276 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -472.701677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.701677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.301677 (E_RNA) where: Base-Base interactions energy: -247.992 where: short stacking energy: -119.277 Base-Backbone interact. energy: -0.916 local terms energy: -173.393197 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -458.875309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.875309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.275309 (E_RNA) where: Base-Base interactions energy: -233.869 where: short stacking energy: -134.619 Base-Backbone interact. energy: 2.410 local terms energy: -178.816183 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -472.593075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.593075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.193075 (E_RNA) where: Base-Base interactions energy: -246.872 where: short stacking energy: -122.038 Base-Backbone interact. energy: 0.029 local terms energy: -175.350194 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -963.555928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.555928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.155928 (E_RNA) where: Base-Base interactions energy: -618.712 where: short stacking energy: -273.811 Base-Backbone interact. energy: -0.530 local terms energy: -293.914269 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -75.655 Dist. restrs. and SS energy: -50.400 (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: 432 Temperature: 0.950000 Total energy: -956.653450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.653450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.253450 (E_RNA) where: Base-Base interactions energy: -623.466 where: short stacking energy: -271.743 Base-Backbone interact. energy: -1.326 local terms energy: -281.461377 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -936.859287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.859287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.459287 (E_RNA) where: Base-Base interactions energy: -606.730 where: short stacking energy: -289.990 Base-Backbone interact. energy: -0.190 local terms energy: -279.538730 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -78.588 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -820.066612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.066612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.666612 (E_RNA) where: Base-Base interactions energy: -517.024 where: short stacking energy: -228.539 Base-Backbone interact. energy: -0.901 local terms energy: -251.740848 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -709.450655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.450655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.050655 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -197.395 Base-Backbone interact. energy: -0.970 local terms energy: -233.366091 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -679.666695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.666695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.866695 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -173.646 Base-Backbone interact. energy: -2.562 local terms energy: -200.100236 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: -46.800 (S_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: 432 Temperature: 1.200000 Total energy: -526.952242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.552242 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.597 local terms energy: -212.032107 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: -50.400 (S_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: 432 Temperature: 1.250000 Total energy: -519.288844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.288844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.488844 (E_RNA) where: Base-Base interactions energy: -253.176 where: short stacking energy: -134.298 Base-Backbone interact. energy: -1.496 local terms energy: -217.816473 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -438.922741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.922741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.522741 (E_RNA) where: Base-Base interactions energy: -207.071 where: short stacking energy: -107.067 Base-Backbone interact. energy: -2.303 local terms energy: -179.148691 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -431.268467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.268467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.668467 (E_RNA) where: Base-Base interactions energy: -214.723 where: short stacking energy: -113.613 Base-Backbone interact. energy: 1.843 local terms energy: -169.788465 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -964.268445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.268445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.868445 (E_RNA) where: Base-Base interactions energy: -613.881 where: short stacking energy: -272.638 Base-Backbone interact. energy: -0.231 local terms energy: -299.756165 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -947.004661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.004661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.604661 (E_RNA) where: Base-Base interactions energy: -603.525 where: short stacking energy: -273.120 Base-Backbone interact. energy: 0.713 local terms energy: -293.792798 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -932.737106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.737106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.137106 (E_RNA) where: Base-Base interactions energy: -611.047 where: short stacking energy: -263.094 Base-Backbone interact. energy: -1.063 local terms energy: -272.026647 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -825.627227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.627227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.227227 (E_RNA) where: Base-Base interactions energy: -528.007 where: short stacking energy: -204.906 Base-Backbone interact. energy: 0.542 local terms energy: -247.761941 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -753.388022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.388022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.988022 (E_RNA) where: Base-Base interactions energy: -460.831 where: short stacking energy: -225.509 Base-Backbone interact. energy: 3.142 local terms energy: -245.299412 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -699.866175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.866175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.266175 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -189.378 Base-Backbone interact. energy: -0.275 local terms energy: -239.930688 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -503.554871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.554871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.954871 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -132.547 Base-Backbone interact. energy: -0.510 local terms energy: -194.782549 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -442.317416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.317416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.917416 (E_RNA) where: Base-Base interactions energy: -215.024 where: short stacking energy: -105.891 Base-Backbone interact. energy: -0.384 local terms energy: -176.509230 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -504.162314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.162314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.562314 (E_RNA) where: Base-Base interactions energy: -254.546 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.069 local terms energy: -200.947676 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -429.347082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.347082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.947082 (E_RNA) where: Base-Base interactions energy: -200.852 where: short stacking energy: -108.415 Base-Backbone interact. energy: 0.131 local terms energy: -178.226232 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -981.344102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.344102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.744102 (E_RNA) where: Base-Base interactions energy: -626.928 where: short stacking energy: -301.426 Base-Backbone interact. energy: -0.398 local terms energy: -305.417904 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -90.795 Dist. restrs. and SS energy: -48.600 (S_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: 434 Temperature: 0.950000 Total energy: -952.966512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.966512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.566512 (E_RNA) where: Base-Base interactions energy: -605.553 where: short stacking energy: -293.465 Base-Backbone interact. energy: -1.677 local terms energy: -295.336408 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -941.555430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.555430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.155430 (E_RNA) where: Base-Base interactions energy: -602.080 where: short stacking energy: -259.484 Base-Backbone interact. energy: -1.257 local terms energy: -287.818626 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -859.914172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.914172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.514172 (E_RNA) where: Base-Base interactions energy: -550.310 where: short stacking energy: -240.385 Base-Backbone interact. energy: -0.812 local terms energy: -258.391804 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -729.330212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.330212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.730212 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -202.031 Base-Backbone interact. energy: -0.417 local terms energy: -244.267575 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -702.816600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.816600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.016600 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -174.860 Base-Backbone interact. energy: -1.275 local terms energy: -232.602960 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -525.682278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.682278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.282278 (E_RNA) where: Base-Base interactions energy: -267.786 where: short stacking energy: -154.602 Base-Backbone interact. energy: 0.968 local terms energy: -208.463408 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -453.967174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.967174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.567174 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.581 local terms energy: -174.787572 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -477.316186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.316186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.716186 (E_RNA) where: Base-Base interactions energy: -246.892 where: short stacking energy: -126.715 Base-Backbone interact. energy: -0.107 local terms energy: -181.717627 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -495.612879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.612879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.212879 (E_RNA) where: Base-Base interactions energy: -281.243 where: short stacking energy: -115.540 Base-Backbone interact. energy: 1.668 local terms energy: -165.637879 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -993.705064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.705064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.305064 (E_RNA) where: Base-Base interactions energy: -630.716 where: short stacking energy: -297.153 Base-Backbone interact. energy: -0.311 local terms energy: -312.278090 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -92.293 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -936.221859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.221859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.821859 (E_RNA) where: Base-Base interactions energy: -592.741 where: short stacking energy: -273.534 Base-Backbone interact. energy: -0.475 local terms energy: -292.605061 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -66.601 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -83.748 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -925.460277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.460277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.060277 (E_RNA) where: Base-Base interactions energy: -588.598 where: short stacking energy: -268.967 Base-Backbone interact. energy: 1.064 local terms energy: -287.526013 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -870.739400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.739400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.339400 (E_RNA) where: Base-Base interactions energy: -557.401 where: short stacking energy: -253.001 Base-Backbone interact. energy: 0.109 local terms energy: -263.047955 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -74.060 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -712.324598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.324598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.724598 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -194.514 Base-Backbone interact. energy: -0.960 local terms energy: -235.015166 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -694.104021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.104021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.704021 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.310 local terms energy: -212.991808 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -567.622901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.022901 (E_RNA) where: Base-Base interactions energy: -314.589 where: short stacking energy: -161.867 Base-Backbone interact. energy: 0.881 local terms energy: -205.314915 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -483.863883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.863883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463883 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.704 local terms energy: -177.741989 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -497.171878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.171878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.571878 (E_RNA) where: Base-Base interactions energy: -263.917 where: short stacking energy: -135.271 Base-Backbone interact. energy: -0.990 local terms energy: -183.665068 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -507.398750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.398750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.398750 (E_RNA) where: Base-Base interactions energy: -255.970 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.848 local terms energy: -205.580648 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: -45.000 (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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -981.331830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.331830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.931830 (E_RNA) where: Base-Base interactions energy: -627.372 where: short stacking energy: -288.425 Base-Backbone interact. energy: 0.033 local terms energy: -303.592825 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -89.464 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -952.862703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.862703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.462703 (E_RNA) where: Base-Base interactions energy: -599.652 where: short stacking energy: -260.768 Base-Backbone interact. energy: 0.211 local terms energy: -303.021864 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -83.246 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -916.916964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.916964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.516964 (E_RNA) where: Base-Base interactions energy: -588.305 where: short stacking energy: -265.339 Base-Backbone interact. energy: -1.228 local terms energy: -276.984588 where: bonds (distance) C4'-P energy: -59.849 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -77.094 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -874.641651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.641651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.241651 (E_RNA) where: Base-Base interactions energy: -575.802 where: short stacking energy: -264.573 Base-Backbone interact. energy: -0.284 local terms energy: -248.155767 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -688.646203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.646203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.246203 (E_RNA) where: Base-Base interactions energy: -406.100 where: short stacking energy: -193.085 Base-Backbone interact. energy: 2.597 local terms energy: -234.743553 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -705.391536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.391536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.991536 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -191.866 Base-Backbone interact. energy: -0.535 local terms energy: -215.248091 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -508.399388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.399388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.999388 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -140.288 Base-Backbone interact. energy: 1.191 local terms energy: -199.207496 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -518.504349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.504349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.104349 (E_RNA) where: Base-Base interactions energy: -268.834 where: short stacking energy: -142.157 Base-Backbone interact. energy: -1.140 local terms energy: -198.130656 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -510.386026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.386026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.986026 (E_RNA) where: Base-Base interactions energy: -270.768 where: short stacking energy: -124.578 Base-Backbone interact. energy: 1.504 local terms energy: -190.722302 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -492.436472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.436472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.036472 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -129.765 Base-Backbone interact. energy: -0.852 local terms energy: -169.408287 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -979.830239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.830239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.430239 (E_RNA) where: Base-Base interactions energy: -628.211 where: short stacking energy: -292.821 Base-Backbone interact. energy: -0.826 local terms energy: -300.394025 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -83.928 Dist. restrs. and SS energy: -50.400 (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: 437 Temperature: 0.950000 Total energy: -948.669449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.669449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.269449 (E_RNA) where: Base-Base interactions energy: -599.934 where: short stacking energy: -265.977 Base-Backbone interact. energy: -1.664 local terms energy: -296.671861 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -82.411 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -928.370144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.370144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.970144 (E_RNA) where: Base-Base interactions energy: -595.895 where: short stacking energy: -265.979 Base-Backbone interact. energy: -1.412 local terms energy: -280.663290 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -882.447365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.447365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.847365 (E_RNA) where: Base-Base interactions energy: -557.982 where: short stacking energy: -260.897 Base-Backbone interact. energy: -0.930 local terms energy: -274.935176 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -79.081 Dist. restrs. and SS energy: -48.600 (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: 437 Temperature: 1.100000 Total energy: -722.207323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.207323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.607323 (E_RNA) where: Base-Base interactions energy: -455.954 where: short stacking energy: -216.137 Base-Backbone interact. energy: 2.334 local terms energy: -219.986994 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -721.620240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.620240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.020240 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -194.439 Base-Backbone interact. energy: 0.655 local terms energy: -239.251540 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -530.413429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.413429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.613429 (E_RNA) where: Base-Base interactions energy: -292.133 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.808 local terms energy: -190.672661 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -507.022116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.622116 (E_RNA) where: Base-Base interactions energy: -264.905 where: short stacking energy: -135.676 Base-Backbone interact. energy: -1.403 local terms energy: -190.314303 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -498.965674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.965674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.565674 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -128.351 Base-Backbone interact. energy: 0.016 local terms energy: -189.230362 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -448.295815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.295815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.695815 (E_RNA) where: Base-Base interactions energy: -216.282 where: short stacking energy: -100.058 Base-Backbone interact. energy: 0.007 local terms energy: -183.420415 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -993.044515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.044515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.644515 (E_RNA) where: Base-Base interactions energy: -624.008 where: short stacking energy: -308.945 Base-Backbone interact. energy: -0.455 local terms energy: -318.181637 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -62.143 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -93.292 Dist. restrs. and SS energy: -50.400 (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: 438 Temperature: 0.950000 Total energy: -955.720354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.720354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.320354 (E_RNA) where: Base-Base interactions energy: -622.216 where: short stacking energy: -270.229 Base-Backbone interact. energy: -0.282 local terms energy: -282.822514 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -897.762600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.762600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.362600 (E_RNA) where: Base-Base interactions energy: -561.638 where: short stacking energy: -249.563 Base-Backbone interact. energy: -1.374 local terms energy: -284.350253 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -73.989 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -878.582978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.582978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.782978 (E_RNA) where: Base-Base interactions energy: -549.016 where: short stacking energy: -240.535 Base-Backbone interact. energy: -0.076 local terms energy: -282.691404 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -744.801779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.801779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.401779 (E_RNA) where: Base-Base interactions energy: -459.402 where: short stacking energy: -192.886 Base-Backbone interact. energy: -1.810 local terms energy: -233.189785 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -697.943974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.943974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.343974 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -190.597 Base-Backbone interact. energy: 0.657 local terms energy: -216.090477 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.491348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.491348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.091348 (E_RNA) where: Base-Base interactions energy: -322.644 where: short stacking energy: -165.637 Base-Backbone interact. energy: 0.639 local terms energy: -188.086388 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -473.925008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.925008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.525008 (E_RNA) where: Base-Base interactions energy: -230.038 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.511 local terms energy: -192.975759 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -492.058619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.058619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.658619 (E_RNA) where: Base-Base interactions energy: -269.486 where: short stacking energy: -140.541 Base-Backbone interact. energy: -0.623 local terms energy: -171.549652 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -474.522875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.522875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.122875 (E_RNA) where: Base-Base interactions energy: -239.227 where: short stacking energy: -114.100 Base-Backbone interact. energy: -1.040 local terms energy: -183.855423 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -992.076805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.076805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.276805 (E_RNA) where: Base-Base interactions energy: -631.392 where: short stacking energy: -299.589 Base-Backbone interact. energy: -0.175 local terms energy: -313.710483 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -92.621 Dist. restrs. and SS energy: -46.800 (S_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: 439 Temperature: 0.950000 Total energy: -951.517978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.517978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.117978 (E_RNA) where: Base-Base interactions energy: -622.599 where: short stacking energy: -268.778 Base-Backbone interact. energy: -1.210 local terms energy: -277.309227 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -79.152 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -908.019429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.019429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.619429 (E_RNA) where: Base-Base interactions energy: -579.014 where: short stacking energy: -275.155 Base-Backbone interact. energy: 1.500 local terms energy: -280.105091 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -80.859 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -890.355464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.355464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.955464 (E_RNA) where: Base-Base interactions energy: -551.087 where: short stacking energy: -237.176 Base-Backbone interact. energy: 0.195 local terms energy: -289.063708 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -80.446 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -734.111912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.111912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.311912 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -197.670 Base-Backbone interact. energy: 2.013 local terms energy: -243.415532 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -691.084795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.084795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.484795 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -194.413 Base-Backbone interact. energy: 2.536 local terms energy: -232.349932 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -58.443 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -553.651445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.251445 (E_RNA) where: Base-Base interactions energy: -295.622 where: short stacking energy: -145.820 Base-Backbone interact. energy: -1.213 local terms energy: -206.416572 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -459.626438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.626438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.026438 (E_RNA) where: Base-Base interactions energy: -221.288 where: short stacking energy: -95.306 Base-Backbone interact. energy: -1.207 local terms energy: -188.531465 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -480.338596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.338596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.938596 (E_RNA) where: Base-Base interactions energy: -247.312 where: short stacking energy: -130.121 Base-Backbone interact. energy: 3.648 local terms energy: -186.274494 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -448.325596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.325596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.325596 (E_RNA) where: Base-Base interactions energy: -227.579 where: short stacking energy: -110.632 Base-Backbone interact. energy: -1.592 local terms energy: -174.155305 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: -45.000 (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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -967.526120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.526120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.126120 (E_RNA) where: Base-Base interactions energy: -635.511 where: short stacking energy: -279.367 Base-Backbone interact. energy: 0.598 local terms energy: -282.212819 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -957.461231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.461231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.061231 (E_RNA) where: Base-Base interactions energy: -604.268 where: short stacking energy: -264.054 Base-Backbone interact. energy: -0.439 local terms energy: -302.353599 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -88.803 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -907.098236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.098236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.698236 (E_RNA) where: Base-Base interactions energy: -577.648 where: short stacking energy: -255.587 Base-Backbone interact. energy: -1.261 local terms energy: -277.789470 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -868.252686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.252686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.852686 (E_RNA) where: Base-Base interactions energy: -542.319 where: short stacking energy: -238.357 Base-Backbone interact. energy: -1.670 local terms energy: -273.863209 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -730.226190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.226190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.626190 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -211.830 Base-Backbone interact. energy: -0.344 local terms energy: -246.590032 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -690.050907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.050907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.650907 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -196.286 Base-Backbone interact. energy: -0.975 local terms energy: -212.589606 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -55.242 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -548.984290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384290 (E_RNA) where: Base-Base interactions energy: -306.810 where: short stacking energy: -145.489 Base-Backbone interact. energy: 3.120 local terms energy: -196.694163 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -455.897536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.897536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.497536 (E_RNA) where: Base-Base interactions energy: -208.194 where: short stacking energy: -123.545 Base-Backbone interact. energy: -1.659 local terms energy: -195.644962 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -430.163445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.163445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.763445 (E_RNA) where: Base-Base interactions energy: -204.506 where: short stacking energy: -96.950 Base-Backbone interact. energy: -0.346 local terms energy: -174.911249 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -493.070262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.070262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.670262 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.734 local terms energy: -175.154797 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -979.676274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.676274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.276274 (E_RNA) where: Base-Base interactions energy: -627.820 where: short stacking energy: -299.734 Base-Backbone interact. energy: 1.066 local terms energy: -302.521722 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -88.353 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -956.632312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.632312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.232312 (E_RNA) where: Base-Base interactions energy: -610.288 where: short stacking energy: -270.479 Base-Backbone interact. energy: -0.779 local terms energy: -295.164980 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -951.836793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.836793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.436793 (E_RNA) where: Base-Base interactions energy: -599.542 where: short stacking energy: -274.792 Base-Backbone interact. energy: -0.595 local terms energy: -301.299218 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -83.757 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -841.870999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.870999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.470999 (E_RNA) where: Base-Base interactions energy: -535.752 where: short stacking energy: -237.878 Base-Backbone interact. energy: -0.341 local terms energy: -255.377803 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -766.029784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.029784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.429784 (E_RNA) where: Base-Base interactions energy: -471.226 where: short stacking energy: -220.975 Base-Backbone interact. energy: -1.687 local terms energy: -244.516037 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -696.384479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.384479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.784479 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -188.388 Base-Backbone interact. energy: 1.958 local terms energy: -226.729240 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -540.808416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.808416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.408416 (E_RNA) where: Base-Base interactions energy: -290.914 where: short stacking energy: -144.022 Base-Backbone interact. energy: 2.526 local terms energy: -202.020027 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -477.872027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.872027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.472027 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -113.473 Base-Backbone interact. energy: 5.926 local terms energy: -191.456248 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -443.826001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.826001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.426001 (E_RNA) where: Base-Base interactions energy: -225.484 where: short stacking energy: -114.832 Base-Backbone interact. energy: -1.636 local terms energy: -166.306151 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -456.289068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.289068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.889068 (E_RNA) where: Base-Base interactions energy: -239.641 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.370 local terms energy: -165.878187 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -978.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.852129 (E_RNA) where: Base-Base interactions energy: -636.647 where: short stacking energy: -259.463 Base-Backbone interact. energy: -0.258 local terms energy: -290.947796 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -81.772 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -952.118385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.118385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.718385 (E_RNA) where: Base-Base interactions energy: -599.925 where: short stacking energy: -278.792 Base-Backbone interact. energy: -0.349 local terms energy: -301.444418 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -89.545 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -924.147195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.147195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.547195 (E_RNA) where: Base-Base interactions energy: -581.517 where: short stacking energy: -263.117 Base-Backbone interact. energy: 0.319 local terms energy: -294.348989 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -49.199 tors. eta vs tors. theta energy: -87.546 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -808.102289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.102289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.702289 (E_RNA) where: Base-Base interactions energy: -506.395 where: short stacking energy: -212.940 Base-Backbone interact. energy: -1.115 local terms energy: -250.192256 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -763.168719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.168719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.768719 (E_RNA) where: Base-Base interactions energy: -459.548 where: short stacking energy: -227.300 Base-Backbone interact. energy: -1.088 local terms energy: -252.132177 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -709.194155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.194155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.394155 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -201.222 Base-Backbone interact. energy: -1.339 local terms energy: -239.975016 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -523.755183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.755183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155183 (E_RNA) where: Base-Base interactions energy: -291.504 where: short stacking energy: -137.469 Base-Backbone interact. energy: -1.860 local terms energy: -181.791412 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -490.109332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.109332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.709332 (E_RNA) where: Base-Base interactions energy: -251.649 where: short stacking energy: -149.801 Base-Backbone interact. energy: 0.104 local terms energy: -188.165011 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -468.159825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.159825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.559825 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -114.908 Base-Backbone interact. energy: -1.015 local terms energy: -174.422401 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -417.610129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.610129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.010129 (E_RNA) where: Base-Base interactions energy: -211.761 where: short stacking energy: -111.464 Base-Backbone interact. energy: 0.387 local terms energy: -157.636212 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -986.883787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.883787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.483787 (E_RNA) where: Base-Base interactions energy: -637.139 where: short stacking energy: -287.925 Base-Backbone interact. energy: -0.313 local terms energy: -299.032022 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -86.703 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -946.358185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.358185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.958185 (E_RNA) where: Base-Base interactions energy: -605.432 where: short stacking energy: -282.657 Base-Backbone interact. energy: -0.032 local terms energy: -290.495049 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -84.426 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -934.574460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.574460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.174460 (E_RNA) where: Base-Base interactions energy: -604.085 where: short stacking energy: -266.409 Base-Backbone interact. energy: 0.148 local terms energy: -280.237283 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -84.938 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -822.291926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.291926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.891926 (E_RNA) where: Base-Base interactions energy: -519.531 where: short stacking energy: -226.108 Base-Backbone interact. energy: 1.744 local terms energy: -254.105118 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -748.945394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.945394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.545394 (E_RNA) where: Base-Base interactions energy: -478.669 where: short stacking energy: -221.467 Base-Backbone interact. energy: -0.521 local terms energy: -219.354952 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -669.755200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.755200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355200 (E_RNA) where: Base-Base interactions energy: -387.158 where: short stacking energy: -173.050 Base-Backbone interact. energy: 0.435 local terms energy: -232.632376 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -543.230954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.230954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.830954 (E_RNA) where: Base-Base interactions energy: -270.280 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.944 local terms energy: -221.607339 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -509.070184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.070184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.670184 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -125.852 Base-Backbone interact. energy: 1.983 local terms energy: -200.529846 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -436.557745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.557745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.157745 (E_RNA) where: Base-Base interactions energy: -223.696 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.518 local terms energy: -161.943831 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -418.175744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.175744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.575744 (E_RNA) where: Base-Base interactions energy: -219.255 where: short stacking energy: -109.081 Base-Backbone interact. energy: 3.734 local terms energy: -154.054647 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -980.925603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.925603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.525603 (E_RNA) where: Base-Base interactions energy: -626.686 where: short stacking energy: -269.119 Base-Backbone interact. energy: -1.075 local terms energy: -302.764402 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -955.156236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.156236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.756236 (E_RNA) where: Base-Base interactions energy: -611.374 where: short stacking energy: -284.880 Base-Backbone interact. energy: -0.485 local terms energy: -292.897371 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -85.640 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -923.780499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.780499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.180499 (E_RNA) where: Base-Base interactions energy: -596.723 where: short stacking energy: -273.479 Base-Backbone interact. energy: 2.005 local terms energy: -280.462528 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -84.531 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -817.580155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.580155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.980155 (E_RNA) where: Base-Base interactions energy: -514.942 where: short stacking energy: -219.594 Base-Backbone interact. energy: -0.158 local terms energy: -253.880270 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: -48.600 (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: 444 Temperature: 1.100000 Total energy: -762.815857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.815857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.215857 (E_RNA) where: Base-Base interactions energy: -468.587 where: short stacking energy: -228.845 Base-Backbone interact. energy: -1.200 local terms energy: -244.428888 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -68.197 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -688.864453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.864453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.264453 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -178.442 Base-Backbone interact. energy: 0.799 local terms energy: -239.371928 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -529.518153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.118153 (E_RNA) where: Base-Base interactions energy: -281.077 where: short stacking energy: -144.040 Base-Backbone interact. energy: 1.501 local terms energy: -199.542728 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -519.280371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.280371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.680371 (E_RNA) where: Base-Base interactions energy: -288.677 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.392 local terms energy: -181.611051 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -448.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.859295 (E_RNA) where: Base-Base interactions energy: -225.618 where: short stacking energy: -113.620 Base-Backbone interact. energy: 3.214 local terms energy: -179.454624 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: -46.800 (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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -430.665322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.065322 (E_RNA) where: Base-Base interactions energy: -208.397 where: short stacking energy: -122.760 Base-Backbone interact. energy: -0.599 local terms energy: -173.068937 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -959.524030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.524030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.124030 (E_RNA) where: Base-Base interactions energy: -606.021 where: short stacking energy: -282.389 Base-Backbone interact. energy: -0.431 local terms energy: -302.671991 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -949.284212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.284212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.884212 (E_RNA) where: Base-Base interactions energy: -614.490 where: short stacking energy: -294.945 Base-Backbone interact. energy: -0.720 local terms energy: -283.674620 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -923.080742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.080742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.680742 (E_RNA) where: Base-Base interactions energy: -585.823 where: short stacking energy: -267.397 Base-Backbone interact. energy: -0.810 local terms energy: -286.048039 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -812.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.980778 (E_RNA) where: Base-Base interactions energy: -513.025 where: short stacking energy: -223.752 Base-Backbone interact. energy: 1.927 local terms energy: -252.883238 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: -48.600 (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: 445 Temperature: 1.100000 Total energy: -771.323910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.323910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.923910 (E_RNA) where: Base-Base interactions energy: -470.605 where: short stacking energy: -205.305 Base-Backbone interact. energy: -1.031 local terms energy: -249.288649 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -681.482438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.482438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.082438 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -196.099 Base-Backbone interact. energy: 0.842 local terms energy: -214.757710 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -557.050574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.650574 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.656 local terms energy: -218.026797 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -545.072688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.672688 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.827 local terms energy: -190.168639 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -481.964674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.964674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.564674 (E_RNA) where: Base-Base interactions energy: -238.930 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.639 local terms energy: -191.996052 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -433.953787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.953787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.553787 (E_RNA) where: Base-Base interactions energy: -196.100 where: short stacking energy: -114.034 Base-Backbone interact. energy: -2.007 local terms energy: -185.445990 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -971.815721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.815721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.415721 (E_RNA) where: Base-Base interactions energy: -627.922 where: short stacking energy: -284.636 Base-Backbone interact. energy: -1.625 local terms energy: -291.868807 where: bonds (distance) C4'-P energy: -56.056 bonds (distance) P-C4' energy: -61.392 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -932.614136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.614136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.214136 (E_RNA) where: Base-Base interactions energy: -596.517 where: short stacking energy: -276.374 Base-Backbone interact. energy: -0.499 local terms energy: -285.197967 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -926.811984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.811984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.411984 (E_RNA) where: Base-Base interactions energy: -578.252 where: short stacking energy: -260.666 Base-Backbone interact. energy: -0.653 local terms energy: -297.507260 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -81.384 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -836.447066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.447066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.047066 (E_RNA) where: Base-Base interactions energy: -516.801 where: short stacking energy: -221.711 Base-Backbone interact. energy: 1.472 local terms energy: -270.717825 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -771.390853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.390853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.990853 (E_RNA) where: Base-Base interactions energy: -475.029 where: short stacking energy: -218.005 Base-Backbone interact. energy: -1.212 local terms energy: -244.749800 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -674.111018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.111018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.711018 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -180.510 Base-Backbone interact. energy: 1.684 local terms energy: -210.798880 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -566.011958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.411958 (E_RNA) where: Base-Base interactions energy: -311.462 where: short stacking energy: -148.436 Base-Backbone interact. energy: -1.220 local terms energy: -204.730814 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -527.237890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.237890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.637890 (E_RNA) where: Base-Base interactions energy: -274.405 where: short stacking energy: -120.185 Base-Backbone interact. energy: -1.536 local terms energy: -202.696113 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -484.304633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.304633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.904633 (E_RNA) where: Base-Base interactions energy: -246.137 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.543 local terms energy: -187.224841 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -437.013357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.013357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613357 (E_RNA) where: Base-Base interactions energy: -218.347 where: short stacking energy: -108.081 Base-Backbone interact. energy: -2.371 local terms energy: -165.895451 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -986.936473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.936473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.536473 (E_RNA) where: Base-Base interactions energy: -638.908 where: short stacking energy: -282.772 Base-Backbone interact. energy: -1.368 local terms energy: -296.260253 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -82.260 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -939.342348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.342348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.542348 (E_RNA) where: Base-Base interactions energy: -604.110 where: short stacking energy: -256.258 Base-Backbone interact. energy: -0.998 local terms energy: -287.434632 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -932.586510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.586510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.186510 (E_RNA) where: Base-Base interactions energy: -592.798 where: short stacking energy: -267.481 Base-Backbone interact. energy: -0.591 local terms energy: -288.796697 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -818.357846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.357846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.957846 (E_RNA) where: Base-Base interactions energy: -504.663 where: short stacking energy: -252.748 Base-Backbone interact. energy: -0.812 local terms energy: -262.482997 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -66.548 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -781.408722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.408722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.008722 (E_RNA) where: Base-Base interactions energy: -508.418 where: short stacking energy: -213.839 Base-Backbone interact. energy: 0.381 local terms energy: -222.972684 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -633.592999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.592999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192999 (E_RNA) where: Base-Base interactions energy: -354.382 where: short stacking energy: -167.387 Base-Backbone interact. energy: 2.154 local terms energy: -230.964505 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: -50.400 (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: 447 Temperature: 1.200000 Total energy: -642.942730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.942730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542730 (E_RNA) where: Base-Base interactions energy: -362.229 where: short stacking energy: -150.826 Base-Backbone interact. energy: -1.739 local terms energy: -228.575186 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -523.070363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.670363 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -152.800 Base-Backbone interact. energy: 1.225 local terms energy: -186.474756 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -435.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.450645 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -124.122 Base-Backbone interact. energy: -0.323 local terms energy: -183.104140 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -447.737669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.737669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.137669 (E_RNA) where: Base-Base interactions energy: -231.040 where: short stacking energy: -103.836 Base-Backbone interact. energy: -1.679 local terms energy: -166.418536 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -970.016238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.016238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.616238 (E_RNA) where: Base-Base interactions energy: -615.624 where: short stacking energy: -279.493 Base-Backbone interact. energy: 0.219 local terms energy: -304.211014 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -85.713 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -930.962907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.962907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.562907 (E_RNA) where: Base-Base interactions energy: -590.980 where: short stacking energy: -271.533 Base-Backbone interact. energy: 0.501 local terms energy: -290.083744 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -85.566 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -931.892300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.892300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.692300 (E_RNA) where: Base-Base interactions energy: -607.375 where: short stacking energy: -266.153 Base-Backbone interact. energy: -1.161 local terms energy: -280.156459 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -77.423 Dist. restrs. and SS energy: -43.200 (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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -832.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.600447 (E_RNA) where: Base-Base interactions energy: -520.886 where: short stacking energy: -229.693 Base-Backbone interact. energy: -0.124 local terms energy: -260.590400 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -785.400308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.400308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.000308 (E_RNA) where: Base-Base interactions energy: -474.964 where: short stacking energy: -211.127 Base-Backbone interact. energy: -0.354 local terms energy: -259.682329 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -659.744150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.744150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344150 (E_RNA) where: Base-Base interactions energy: -386.255 where: short stacking energy: -157.036 Base-Backbone interact. energy: 0.513 local terms energy: -223.602120 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: -50.400 (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: 448 Temperature: 1.200000 Total energy: -619.559262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.559262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159262 (E_RNA) where: Base-Base interactions energy: -364.817 where: short stacking energy: -162.862 Base-Backbone interact. energy: -1.071 local terms energy: -203.271792 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -543.851415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.251415 (E_RNA) where: Base-Base interactions energy: -300.157 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.663 local terms energy: -194.431529 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -423.287643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.287643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.887643 (E_RNA) where: Base-Base interactions energy: -196.964 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.698 local terms energy: -175.224922 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -475.813805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.813805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.213805 (E_RNA) where: Base-Base interactions energy: -224.513 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.648 local terms energy: -202.052867 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -969.451406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.451406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.051406 (E_RNA) where: Base-Base interactions energy: -613.320 where: short stacking energy: -287.296 Base-Backbone interact. energy: 1.043 local terms energy: -306.774154 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -83.684 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -938.518681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.518681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.118681 (E_RNA) where: Base-Base interactions energy: -609.326 where: short stacking energy: -265.032 Base-Backbone interact. energy: -0.962 local terms energy: -277.831097 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -81.433 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -922.945476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.945476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.545476 (E_RNA) where: Base-Base interactions energy: -590.647 where: short stacking energy: -265.126 Base-Backbone interact. energy: -0.723 local terms energy: -281.175110 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -83.598 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -834.405082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.405082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.005082 (E_RNA) where: Base-Base interactions energy: -525.861 where: short stacking energy: -242.282 Base-Backbone interact. energy: 1.698 local terms energy: -259.841579 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -71.359 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -813.121890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.121890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.721890 (E_RNA) where: Base-Base interactions energy: -522.145 where: short stacking energy: -247.322 Base-Backbone interact. energy: 1.366 local terms energy: -241.942652 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -68.470 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -625.637576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.637576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.037576 (E_RNA) where: Base-Base interactions energy: -354.717 where: short stacking energy: -151.828 Base-Backbone interact. energy: 0.709 local terms energy: -223.029195 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -592.750589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.350589 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -171.880 Base-Backbone interact. energy: 2.508 local terms energy: -170.831070 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -532.416772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.416772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.016772 (E_RNA) where: Base-Base interactions energy: -278.084 where: short stacking energy: -130.493 Base-Backbone interact. energy: -1.748 local terms energy: -202.185030 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -434.235093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.235093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.835093 (E_RNA) where: Base-Base interactions energy: -199.075 where: short stacking energy: -94.473 Base-Backbone interact. energy: -0.983 local terms energy: -183.776508 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -499.697134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.697134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.297134 (E_RNA) where: Base-Base interactions energy: -244.531 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.806 local terms energy: -203.960129 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -972.494047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.494047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.094047 (E_RNA) where: Base-Base interactions energy: -625.659 where: short stacking energy: -274.755 Base-Backbone interact. energy: -0.640 local terms energy: -295.794894 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -955.073069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.073069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.673069 (E_RNA) where: Base-Base interactions energy: -596.516 where: short stacking energy: -284.468 Base-Backbone interact. energy: 0.922 local terms energy: -309.078916 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -87.140 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -926.523011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.523011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.123011 (E_RNA) where: Base-Base interactions energy: -590.084 where: short stacking energy: -273.509 Base-Backbone interact. energy: -0.278 local terms energy: -285.761412 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -78.538 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -816.018715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.018715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.618715 (E_RNA) where: Base-Base interactions energy: -503.415 where: short stacking energy: -213.732 Base-Backbone interact. energy: -0.156 local terms energy: -262.048272 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -818.663730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.663730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.063730 (E_RNA) where: Base-Base interactions energy: -517.783 where: short stacking energy: -249.452 Base-Backbone interact. energy: -0.484 local terms energy: -251.796574 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -631.371131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.371131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771131 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -173.945 Base-Backbone interact. energy: -1.862 local terms energy: -218.101747 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -651.184159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.184159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784159 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.676 local terms energy: -214.159125 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -546.366078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.366078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.966078 (E_RNA) where: Base-Base interactions energy: -298.636 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.335 local terms energy: -196.995154 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -448.422143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.422143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.822143 (E_RNA) where: Base-Base interactions energy: -231.232 where: short stacking energy: -111.637 Base-Backbone interact. energy: 2.085 local terms energy: -170.674786 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -436.497148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.497148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.097148 (E_RNA) where: Base-Base interactions energy: -226.618 where: short stacking energy: -98.796 Base-Backbone interact. energy: 0.500 local terms energy: -159.978718 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -970.105953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.105953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.705953 (E_RNA) where: Base-Base interactions energy: -627.838 where: short stacking energy: -292.194 Base-Backbone interact. energy: 0.728 local terms energy: -292.596169 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -86.249 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -951.599779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.599779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.199779 (E_RNA) where: Base-Base interactions energy: -612.633 where: short stacking energy: -268.376 Base-Backbone interact. energy: -0.280 local terms energy: -288.286345 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -84.328 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -908.957689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.957689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.357689 (E_RNA) where: Base-Base interactions energy: -574.201 where: short stacking energy: -251.428 Base-Backbone interact. energy: -0.154 local terms energy: -286.002376 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -862.351679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.351679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.951679 (E_RNA) where: Base-Base interactions energy: -540.630 where: short stacking energy: -253.787 Base-Backbone interact. energy: -0.842 local terms energy: -270.479993 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -808.611769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.611769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.011769 (E_RNA) where: Base-Base interactions energy: -501.697 where: short stacking energy: -230.226 Base-Backbone interact. energy: 0.241 local terms energy: -258.556337 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -75.859 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -648.452623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.452623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052623 (E_RNA) where: Base-Base interactions energy: -383.128 where: short stacking energy: -171.182 Base-Backbone interact. energy: 0.576 local terms energy: -215.501513 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: -50.400 (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: 451 Temperature: 1.200000 Total energy: -656.603470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.603470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003470 (E_RNA) where: Base-Base interactions energy: -407.357 where: short stacking energy: -185.583 Base-Backbone interact. energy: -0.688 local terms energy: -199.958917 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -547.355299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.955299 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.485 local terms energy: -178.359750 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -449.547266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.547266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.147266 (E_RNA) where: Base-Base interactions energy: -218.951 where: short stacking energy: -105.919 Base-Backbone interact. energy: -1.470 local terms energy: -178.726255 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -416.792657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.792657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.392657 (E_RNA) where: Base-Base interactions energy: -203.903 where: short stacking energy: -102.290 Base-Backbone interact. energy: -1.182 local terms energy: -161.307554 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -982.808398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.808398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.408398 (E_RNA) where: Base-Base interactions energy: -620.781 where: short stacking energy: -278.263 Base-Backbone interact. energy: -0.358 local terms energy: -311.269505 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -88.114 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -945.841473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.841473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.241473 (E_RNA) where: Base-Base interactions energy: -604.811 where: short stacking energy: -265.834 Base-Backbone interact. energy: -0.467 local terms energy: -291.963418 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -918.111305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.111305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.511305 (E_RNA) where: Base-Base interactions energy: -592.174 where: short stacking energy: -279.065 Base-Backbone interact. energy: -0.075 local terms energy: -277.261746 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -860.456161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.456161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.856161 (E_RNA) where: Base-Base interactions energy: -535.769 where: short stacking energy: -246.919 Base-Backbone interact. energy: 0.817 local terms energy: -276.903858 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: -48.600 (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: 452 Temperature: 1.100000 Total energy: -807.559114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.559114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.759114 (E_RNA) where: Base-Base interactions energy: -508.898 where: short stacking energy: -234.021 Base-Backbone interact. energy: -0.852 local terms energy: -251.008423 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: -46.800 (S_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: 452 Temperature: 1.150000 Total energy: -635.629390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.629390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229390 (E_RNA) where: Base-Base interactions energy: -365.620 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.657 local terms energy: -218.951841 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -544.571445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.171445 (E_RNA) where: Base-Base interactions energy: -290.100 where: short stacking energy: -127.943 Base-Backbone interact. energy: 0.877 local terms energy: -204.948423 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: -50.400 (S_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: 452 Temperature: 1.250000 Total energy: -600.978832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378832 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -136.691 Base-Backbone interact. energy: -0.693 local terms energy: -185.143432 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -462.618605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.618605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.018605 (E_RNA) where: Base-Base interactions energy: -233.045 where: short stacking energy: -110.689 Base-Backbone interact. energy: 2.183 local terms energy: -183.156494 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -444.002635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.002635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.402635 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -129.182 Base-Backbone interact. energy: 2.788 local terms energy: -165.515829 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -976.856026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.856026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.456026 (E_RNA) where: Base-Base interactions energy: -627.626 where: short stacking energy: -277.286 Base-Backbone interact. energy: -0.355 local terms energy: -298.474408 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -84.858 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -950.245148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.245148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.645148 (E_RNA) where: Base-Base interactions energy: -603.785 where: short stacking energy: -265.744 Base-Backbone interact. energy: -0.352 local terms energy: -297.507348 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -87.023 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -916.966567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.966567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.566567 (E_RNA) where: Base-Base interactions energy: -588.613 where: short stacking energy: -253.750 Base-Backbone interact. energy: 0.178 local terms energy: -278.131317 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -84.534 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -849.065846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.065846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.665846 (E_RNA) where: Base-Base interactions energy: -527.104 where: short stacking energy: -224.806 Base-Backbone interact. energy: -0.707 local terms energy: -270.854805 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -805.552500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.552500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.952500 (E_RNA) where: Base-Base interactions energy: -497.414 where: short stacking energy: -224.479 Base-Backbone interact. energy: -0.579 local terms energy: -258.959217 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -652.481959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.481959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.081959 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.873 local terms energy: -226.590332 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -562.326330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.326330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726330 (E_RNA) where: Base-Base interactions energy: -307.673 where: short stacking energy: -133.590 Base-Backbone interact. energy: 1.556 local terms energy: -207.608782 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -612.184591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.184591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584591 (E_RNA) where: Base-Base interactions energy: -365.657 where: short stacking energy: -168.552 Base-Backbone interact. energy: 5.574 local terms energy: -203.501640 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -444.636939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.636939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836939 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -119.231 Base-Backbone interact. energy: -1.858 local terms energy: -170.929614 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -427.889586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.889586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.089586 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -114.112 Base-Backbone interact. energy: -0.697 local terms energy: -171.878497 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: -46.800 (S_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: 454 Temperature: 0.900000 Total energy: -971.451996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.451996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.051996 (E_RNA) where: Base-Base interactions energy: -612.339 where: short stacking energy: -282.265 Base-Backbone interact. energy: -0.542 local terms energy: -308.171831 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -954.738743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.738743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.138743 (E_RNA) where: Base-Base interactions energy: -613.625 where: short stacking energy: -272.526 Base-Backbone interact. energy: -0.450 local terms energy: -292.063548 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -87.590 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -920.503457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.503457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.703457 (E_RNA) where: Base-Base interactions energy: -597.951 where: short stacking energy: -277.362 Base-Backbone interact. energy: -0.789 local terms energy: -274.963708 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -80.164 Dist. restrs. and SS energy: -46.800 (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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -893.923200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.923200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.523200 (E_RNA) where: Base-Base interactions energy: -569.637 where: short stacking energy: -253.819 Base-Backbone interact. energy: -0.770 local terms energy: -273.116393 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -76.316 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -808.312649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.312649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.512649 (E_RNA) where: Base-Base interactions energy: -515.901 where: short stacking energy: -246.360 Base-Backbone interact. energy: -0.244 local terms energy: -245.367404 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -70.664 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -650.679057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.679057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279057 (E_RNA) where: Base-Base interactions energy: -383.524 where: short stacking energy: -184.391 Base-Backbone interact. energy: 1.950 local terms energy: -218.705127 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: -50.400 (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: 454 Temperature: 1.200000 Total energy: -553.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.417449 (E_RNA) where: Base-Base interactions energy: -313.929 where: short stacking energy: -141.150 Base-Backbone interact. energy: 0.792 local terms energy: -190.280591 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -546.166435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.166435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.766435 (E_RNA) where: Base-Base interactions energy: -302.221 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.556 local terms energy: -192.988590 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -438.389097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.389097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789097 (E_RNA) where: Base-Base interactions energy: -183.895 where: short stacking energy: -93.843 Base-Backbone interact. energy: -2.141 local terms energy: -203.752940 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -423.282627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682627 (E_RNA) where: Base-Base interactions energy: -209.883 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.083 local terms energy: -164.717115 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -977.120435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.120435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.720435 (E_RNA) where: Base-Base interactions energy: -616.816 where: short stacking energy: -282.132 Base-Backbone interact. energy: -0.700 local terms energy: -309.204557 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -80.644 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -985.761474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.761474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.361474 (E_RNA) where: Base-Base interactions energy: -646.749 where: short stacking energy: -295.997 Base-Backbone interact. energy: -0.211 local terms energy: -288.401413 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -88.798 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -925.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.690879 (E_RNA) where: Base-Base interactions energy: -599.922 where: short stacking energy: -257.842 Base-Backbone interact. energy: -0.189 local terms energy: -274.579561 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -856.353297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.353297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.953297 (E_RNA) where: Base-Base interactions energy: -525.870 where: short stacking energy: -264.742 Base-Backbone interact. energy: -0.129 local terms energy: -279.953676 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -785.216018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.216018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.816018 (E_RNA) where: Base-Base interactions energy: -490.064 where: short stacking energy: -224.096 Base-Backbone interact. energy: 2.886 local terms energy: -247.638295 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -679.560409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.560409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.160409 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -200.342 Base-Backbone interact. energy: 0.207 local terms energy: -237.882225 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -50.400 (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: 455 Temperature: 1.200000 Total energy: -532.239969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.239969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.639969 (E_RNA) where: Base-Base interactions energy: -303.303 where: short stacking energy: -136.852 Base-Backbone interact. energy: -1.500 local terms energy: -178.836859 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -578.095645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.095645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695645 (E_RNA) where: Base-Base interactions energy: -317.666 where: short stacking energy: -139.216 Base-Backbone interact. energy: -0.348 local terms energy: -209.681741 where: bonds (distance) C4'-P energy: -63.773 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -450.273152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.273152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.873152 (E_RNA) where: Base-Base interactions energy: -202.957 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.124 local terms energy: -196.791601 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -447.613432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.613432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.213432 (E_RNA) where: Base-Base interactions energy: -214.065 where: short stacking energy: -122.454 Base-Backbone interact. energy: 2.158 local terms energy: -185.306289 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -980.549832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.549832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.149832 (E_RNA) where: Base-Base interactions energy: -625.646 where: short stacking energy: -272.185 Base-Backbone interact. energy: -0.550 local terms energy: -303.954163 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -963.640090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.640090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.240090 (E_RNA) where: Base-Base interactions energy: -623.179 where: short stacking energy: -289.745 Base-Backbone interact. energy: -0.208 local terms energy: -289.853033 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -87.657 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -916.073072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.073072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.673072 (E_RNA) where: Base-Base interactions energy: -584.667 where: short stacking energy: -256.959 Base-Backbone interact. energy: 0.702 local terms energy: -281.707661 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -80.381 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -852.123202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.123202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.523202 (E_RNA) where: Base-Base interactions energy: -529.440 where: short stacking energy: -255.866 Base-Backbone interact. energy: -0.128 local terms energy: -273.955157 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -79.790 Dist. restrs. and SS energy: -48.600 (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: 456 Temperature: 1.100000 Total energy: -799.576892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.576892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.176892 (E_RNA) where: Base-Base interactions energy: -491.677 where: short stacking energy: -247.933 Base-Backbone interact. energy: -0.646 local terms energy: -256.854158 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -637.826759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.826759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426759 (E_RNA) where: Base-Base interactions energy: -370.423 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.977 local terms energy: -216.026019 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -578.241592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.841592 (E_RNA) where: Base-Base interactions energy: -336.208 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.224 local terms energy: -191.409917 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -511.967769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.567769 (E_RNA) where: Base-Base interactions energy: -278.368 where: short stacking energy: -130.980 Base-Backbone interact. energy: 0.720 local terms energy: -183.919417 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -447.625522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.625522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.025522 (E_RNA) where: Base-Base interactions energy: -215.854 where: short stacking energy: -126.379 Base-Backbone interact. energy: 1.081 local terms energy: -184.253139 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -423.527185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.527185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.927185 (E_RNA) where: Base-Base interactions energy: -203.943 where: short stacking energy: -112.225 Base-Backbone interact. energy: -1.011 local terms energy: -169.973709 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -987.863579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.863579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.463579 (E_RNA) where: Base-Base interactions energy: -631.165 where: short stacking energy: -291.508 Base-Backbone interact. energy: -0.797 local terms energy: -305.502030 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -80.144 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -946.518678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.518678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.118678 (E_RNA) where: Base-Base interactions energy: -607.841 where: short stacking energy: -281.007 Base-Backbone interact. energy: -0.177 local terms energy: -288.100610 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -86.235 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -928.285706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.285706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.885706 (E_RNA) where: Base-Base interactions energy: -598.888 where: short stacking energy: -257.347 Base-Backbone interact. energy: 0.602 local terms energy: -279.600061 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -854.152828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.152828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.552828 (E_RNA) where: Base-Base interactions energy: -552.249 where: short stacking energy: -247.607 Base-Backbone interact. energy: 0.621 local terms energy: -253.924848 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -48.600 (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: 457 Temperature: 1.100000 Total energy: -805.171839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.771839 (E_RNA) where: Base-Base interactions energy: -487.601 where: short stacking energy: -229.485 Base-Backbone interact. energy: -0.189 local terms energy: -266.981416 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -71.203 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -643.274152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.274152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874152 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -170.956 Base-Backbone interact. energy: -2.279 local terms energy: -222.930277 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -584.543111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.143111 (E_RNA) where: Base-Base interactions energy: -339.525 where: short stacking energy: -152.479 Base-Backbone interact. energy: -1.477 local terms energy: -193.140828 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -513.662310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.062310 (E_RNA) where: Base-Base interactions energy: -300.592 where: short stacking energy: -143.566 Base-Backbone interact. energy: -1.521 local terms energy: -162.949458 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -459.723026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.723026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.323026 (E_RNA) where: Base-Base interactions energy: -219.086 where: short stacking energy: -109.698 Base-Backbone interact. energy: -1.991 local terms energy: -188.245424 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -420.761681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.761681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.161681 (E_RNA) where: Base-Base interactions energy: -195.290 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.526 local terms energy: -176.345315 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -972.897166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.897166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.497166 (E_RNA) where: Base-Base interactions energy: -615.607 where: short stacking energy: -284.094 Base-Backbone interact. energy: -1.083 local terms energy: -305.807121 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -88.291 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -977.311453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.311453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.911453 (E_RNA) where: Base-Base interactions energy: -618.250 where: short stacking energy: -297.311 Base-Backbone interact. energy: -0.170 local terms energy: -308.491833 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -91.190 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -931.924605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.924605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.524605 (E_RNA) where: Base-Base interactions energy: -586.726 where: short stacking energy: -271.791 Base-Backbone interact. energy: -0.276 local terms energy: -294.522388 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -832.034239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.034239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.634239 (E_RNA) where: Base-Base interactions energy: -520.784 where: short stacking energy: -231.435 Base-Backbone interact. energy: -0.247 local terms energy: -260.602973 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -816.573685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.573685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.973685 (E_RNA) where: Base-Base interactions energy: -508.384 where: short stacking energy: -244.114 Base-Backbone interact. energy: 0.094 local terms energy: -259.682827 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -628.384953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.384953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.984953 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -178.031 Base-Backbone interact. energy: -1.144 local terms energy: -219.856699 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -597.305437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.305437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705437 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -162.681 Base-Backbone interact. energy: 4.273 local terms energy: -199.525668 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -568.165182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.765182 (E_RNA) where: Base-Base interactions energy: -312.724 where: short stacking energy: -161.470 Base-Backbone interact. energy: 2.770 local terms energy: -207.811082 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -442.568225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.568225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.168225 (E_RNA) where: Base-Base interactions energy: -217.880 where: short stacking energy: -111.986 Base-Backbone interact. energy: 0.892 local terms energy: -175.180281 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -10.936 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -437.181010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.181010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.581010 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -84.893 Base-Backbone interact. energy: -0.685 local terms energy: -195.403502 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -971.798574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.798574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.198574 (E_RNA) where: Base-Base interactions energy: -618.941 where: short stacking energy: -277.368 Base-Backbone interact. energy: -0.394 local terms energy: -303.863897 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -81.795 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -962.426065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.426065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.826065 (E_RNA) where: Base-Base interactions energy: -614.215 where: short stacking energy: -273.186 Base-Backbone interact. energy: -0.420 local terms energy: -299.191244 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -947.255879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.255879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.455879 (E_RNA) where: Base-Base interactions energy: -596.155 where: short stacking energy: -277.349 Base-Backbone interact. energy: 1.684 local terms energy: -305.985389 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -91.951 Dist. restrs. and SS energy: -46.800 (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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -873.506156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.506156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.106156 (E_RNA) where: Base-Base interactions energy: -547.122 where: short stacking energy: -254.290 Base-Backbone interact. energy: -1.355 local terms energy: -274.628922 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -76.289 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -808.279032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.279032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.879032 (E_RNA) where: Base-Base interactions energy: -506.461 where: short stacking energy: -231.579 Base-Backbone interact. energy: 0.725 local terms energy: -252.143033 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -634.588324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.588324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988324 (E_RNA) where: Base-Base interactions energy: -355.492 where: short stacking energy: -166.688 Base-Backbone interact. energy: 0.091 local terms energy: -230.588092 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -563.134007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.734007 (E_RNA) where: Base-Base interactions energy: -315.704 where: short stacking energy: -147.112 Base-Backbone interact. energy: 0.466 local terms energy: -197.496497 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: -50.400 (S_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: 459 Temperature: 1.250000 Total energy: -580.424598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.424598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.024598 (E_RNA) where: Base-Base interactions energy: -335.097 where: short stacking energy: -151.136 Base-Backbone interact. energy: 0.952 local terms energy: -195.879162 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -467.446238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.446238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.846238 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -123.840 Base-Backbone interact. energy: -1.813 local terms energy: -178.575917 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -459.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.985646 (E_RNA) where: Base-Base interactions energy: -249.748 where: short stacking energy: -119.317 Base-Backbone interact. energy: 1.096 local terms energy: -160.334478 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -993.814184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.814184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.214184 (E_RNA) where: Base-Base interactions energy: -637.039 where: short stacking energy: -300.966 Base-Backbone interact. energy: -0.993 local terms energy: -307.182611 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -93.360 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -948.220876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.220876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.820876 (E_RNA) where: Base-Base interactions energy: -605.341 where: short stacking energy: -268.285 Base-Backbone interact. energy: -0.427 local terms energy: -292.052439 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -925.281273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.281273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.881273 (E_RNA) where: Base-Base interactions energy: -594.466 where: short stacking energy: -265.560 Base-Backbone interact. energy: 0.742 local terms energy: -281.157959 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -81.020 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -833.211742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.211742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.811742 (E_RNA) where: Base-Base interactions energy: -530.864 where: short stacking energy: -227.044 Base-Backbone interact. energy: -1.963 local terms energy: -249.985012 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -839.170363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.170363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.770363 (E_RNA) where: Base-Base interactions energy: -512.792 where: short stacking energy: -249.687 Base-Backbone interact. energy: -0.361 local terms energy: -275.617290 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -647.705777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.705777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305777 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -168.230 Base-Backbone interact. energy: -2.747 local terms energy: -233.418083 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -570.211850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.411850 (E_RNA) where: Base-Base interactions energy: -311.086 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.751 local terms energy: -211.575030 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -539.453821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.453821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.853821 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -146.954 Base-Backbone interact. energy: -1.139 local terms energy: -182.522493 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -504.677090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.677090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.277090 (E_RNA) where: Base-Base interactions energy: -265.974 where: short stacking energy: -134.881 Base-Backbone interact. energy: 2.811 local terms energy: -191.113970 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -423.410246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.410246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.810246 (E_RNA) where: Base-Base interactions energy: -203.100 where: short stacking energy: -104.212 Base-Backbone interact. energy: 2.909 local terms energy: -174.619892 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -984.916269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.916269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.516269 (E_RNA) where: Base-Base interactions energy: -632.510 where: short stacking energy: -288.542 Base-Backbone interact. energy: -0.015 local terms energy: -301.992089 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -90.351 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -974.738812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.738812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.338812 (E_RNA) where: Base-Base interactions energy: -603.105 where: short stacking energy: -285.274 Base-Backbone interact. energy: -0.206 local terms energy: -321.028119 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -92.059 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -934.455073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.455073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.855073 (E_RNA) where: Base-Base interactions energy: -588.993 where: short stacking energy: -261.458 Base-Backbone interact. energy: -1.142 local terms energy: -295.720015 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -865.047656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.047656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.647656 (E_RNA) where: Base-Base interactions energy: -553.256 where: short stacking energy: -248.408 Base-Backbone interact. energy: -1.169 local terms energy: -260.223349 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -68.571 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -821.995012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.995012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.595012 (E_RNA) where: Base-Base interactions energy: -495.274 where: short stacking energy: -245.060 Base-Backbone interact. energy: -0.924 local terms energy: -275.396902 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -666.410241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.410241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.010241 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -174.235 Base-Backbone interact. energy: 2.535 local terms energy: -228.736613 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -633.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.211132 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -185.819 Base-Backbone interact. energy: 0.336 local terms energy: -208.306974 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: -50.400 (S_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: 461 Temperature: 1.250000 Total energy: -592.784585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.384585 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -142.048 Base-Backbone interact. energy: -3.001 local terms energy: -206.697989 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -481.153465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.553465 (E_RNA) where: Base-Base interactions energy: -259.087 where: short stacking energy: -139.629 Base-Backbone interact. energy: 1.125 local terms energy: -174.590994 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -47.590 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -470.288184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.288184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.688184 (E_RNA) where: Base-Base interactions energy: -231.459 where: short stacking energy: -123.963 Base-Backbone interact. energy: 0.320 local terms energy: -190.548796 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -984.544917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.544917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.144917 (E_RNA) where: Base-Base interactions energy: -627.964 where: short stacking energy: -297.858 Base-Backbone interact. energy: -0.761 local terms energy: -305.419841 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -83.278 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -932.942241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.942241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.142241 (E_RNA) where: Base-Base interactions energy: -591.467 where: short stacking energy: -270.204 Base-Backbone interact. energy: -0.465 local terms energy: -294.209898 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -947.712295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.712295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.312295 (E_RNA) where: Base-Base interactions energy: -607.940 where: short stacking energy: -266.226 Base-Backbone interact. energy: -0.409 local terms energy: -288.963832 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -80.183 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -858.415928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.415928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.015928 (E_RNA) where: Base-Base interactions energy: -535.824 where: short stacking energy: -245.702 Base-Backbone interact. energy: -0.147 local terms energy: -272.044166 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -837.153353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.153353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.753353 (E_RNA) where: Base-Base interactions energy: -510.596 where: short stacking energy: -235.550 Base-Backbone interact. energy: 0.045 local terms energy: -276.202607 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -689.472315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.472315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.072315 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -204.201 Base-Backbone interact. energy: -1.757 local terms energy: -217.782368 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: -50.400 (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: 462 Temperature: 1.200000 Total energy: -631.162320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.162320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762320 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -154.944 Base-Backbone interact. energy: 0.110 local terms energy: -216.048933 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -598.527684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127684 (E_RNA) where: Base-Base interactions energy: -331.613 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.662 local terms energy: -215.852985 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -460.319901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.319901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.519901 (E_RNA) where: Base-Base interactions energy: -204.104 where: short stacking energy: -106.907 Base-Backbone interact. energy: -1.155 local terms energy: -208.260520 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -468.979965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.979965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.379965 (E_RNA) where: Base-Base interactions energy: -235.817 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.456 local terms energy: -184.107514 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1006.322092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.322092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.922092 (E_RNA) where: Base-Base interactions energy: -647.256 where: short stacking energy: -307.434 Base-Backbone interact. energy: -0.703 local terms energy: -307.963136 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -85.602 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -938.237105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.237105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.837105 (E_RNA) where: Base-Base interactions energy: -606.484 where: short stacking energy: -274.836 Base-Backbone interact. energy: 1.279 local terms energy: -282.631650 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -82.555 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -925.861916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.861916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.461916 (E_RNA) where: Base-Base interactions energy: -595.001 where: short stacking energy: -272.053 Base-Backbone interact. energy: 1.743 local terms energy: -282.203948 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -85.020 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -861.366370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.366370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.966370 (E_RNA) where: Base-Base interactions energy: -546.800 where: short stacking energy: -224.649 Base-Backbone interact. energy: -0.920 local terms energy: -263.246444 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -70.812 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -784.522943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.522943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.122943 (E_RNA) where: Base-Base interactions energy: -490.015 where: short stacking energy: -225.990 Base-Backbone interact. energy: 0.175 local terms energy: -244.283212 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -663.722573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.722573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.122573 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -170.499 Base-Backbone interact. energy: -1.241 local terms energy: -217.095891 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -657.477285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.477285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077285 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -167.346 Base-Backbone interact. energy: -2.172 local terms energy: -223.909888 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -566.464932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.464932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.864932 (E_RNA) where: Base-Base interactions energy: -339.602 where: short stacking energy: -148.203 Base-Backbone interact. energy: 3.666 local terms energy: -181.928846 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -456.656058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.656058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.056058 (E_RNA) where: Base-Base interactions energy: -226.305 where: short stacking energy: -121.004 Base-Backbone interact. energy: 2.107 local terms energy: -183.858367 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -485.418982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.418982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.018982 (E_RNA) where: Base-Base interactions energy: -246.500 where: short stacking energy: -107.046 Base-Backbone interact. energy: 1.916 local terms energy: -190.435341 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -993.371593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.371593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.971593 (E_RNA) where: Base-Base interactions energy: -630.428 where: short stacking energy: -299.919 Base-Backbone interact. energy: 0.703 local terms energy: -313.246544 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -90.444 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -965.871602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.871602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.471602 (E_RNA) where: Base-Base interactions energy: -618.061 where: short stacking energy: -285.595 Base-Backbone interact. energy: -1.334 local terms energy: -296.076633 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -82.996 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -917.701072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.701072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.301072 (E_RNA) where: Base-Base interactions energy: -596.347 where: short stacking energy: -269.662 Base-Backbone interact. energy: -0.140 local terms energy: -270.813986 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -73.193 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -855.917882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.917882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.317882 (E_RNA) where: Base-Base interactions energy: -535.654 where: short stacking energy: -240.812 Base-Backbone interact. energy: 0.573 local terms energy: -272.236874 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -69.257 Dist. restrs. and SS energy: -48.600 (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: 464 Temperature: 1.100000 Total energy: -791.379359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.379359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.979359 (E_RNA) where: Base-Base interactions energy: -479.411 where: short stacking energy: -217.784 Base-Backbone interact. energy: -1.406 local terms energy: -260.161781 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -732.485669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.485669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.085669 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -182.019 Base-Backbone interact. energy: -0.866 local terms energy: -244.522102 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: -50.400 (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: 464 Temperature: 1.200000 Total energy: -652.715952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.715952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315952 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -163.488 Base-Backbone interact. energy: 3.275 local terms energy: -223.694356 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -558.360128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.960128 (E_RNA) where: Base-Base interactions energy: -315.944 where: short stacking energy: -140.125 Base-Backbone interact. energy: -1.131 local terms energy: -190.884754 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -479.512818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.512818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.112818 (E_RNA) where: Base-Base interactions energy: -271.607 where: short stacking energy: -128.280 Base-Backbone interact. energy: -1.800 local terms energy: -155.705353 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -464.805436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.805436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.405436 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -129.203 Base-Backbone interact. energy: -0.096 local terms energy: -192.056338 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -983.436749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.436749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.036749 (E_RNA) where: Base-Base interactions energy: -623.694 where: short stacking energy: -294.673 Base-Backbone interact. energy: -0.638 local terms energy: -308.704626 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -89.844 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -943.406794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.406794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.006794 (E_RNA) where: Base-Base interactions energy: -613.417 where: short stacking energy: -278.765 Base-Backbone interact. energy: -0.621 local terms energy: -278.969529 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -934.077834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.077834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.677834 (E_RNA) where: Base-Base interactions energy: -599.976 where: short stacking energy: -265.361 Base-Backbone interact. energy: -0.282 local terms energy: -283.419475 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -83.740 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -848.313792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.313792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.913792 (E_RNA) where: Base-Base interactions energy: -553.476 where: short stacking energy: -237.639 Base-Backbone interact. energy: -0.443 local terms energy: -243.994912 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -73.171 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -812.678261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.678261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.278261 (E_RNA) where: Base-Base interactions energy: -504.251 where: short stacking energy: -238.480 Base-Backbone interact. energy: -0.859 local terms energy: -257.168794 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -731.316491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.316491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.716491 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -172.105 Base-Backbone interact. energy: -1.169 local terms energy: -237.901280 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -602.304198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904198 (E_RNA) where: Base-Base interactions energy: -338.336 where: short stacking energy: -175.983 Base-Backbone interact. energy: -2.194 local terms energy: -211.373819 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -513.581767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.581767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.981767 (E_RNA) where: Base-Base interactions energy: -269.674 where: short stacking energy: -129.789 Base-Backbone interact. energy: -1.352 local terms energy: -193.955479 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -498.883015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.883015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.483015 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -130.533 Base-Backbone interact. energy: 0.196 local terms energy: -202.023220 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -471.171111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.171111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.771111 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -139.444 Base-Backbone interact. energy: 3.826 local terms energy: -173.169010 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -977.488531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.488531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.088531 (E_RNA) where: Base-Base interactions energy: -622.486 where: short stacking energy: -281.012 Base-Backbone interact. energy: -0.384 local terms energy: -304.218739 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -87.443 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -944.047443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.047443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.647443 (E_RNA) where: Base-Base interactions energy: -608.589 where: short stacking energy: -279.725 Base-Backbone interact. energy: -0.055 local terms energy: -285.003303 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -87.600 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -912.033564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.033564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.633564 (E_RNA) where: Base-Base interactions energy: -584.341 where: short stacking energy: -282.206 Base-Backbone interact. energy: -0.486 local terms energy: -276.807301 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -85.369 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -837.438979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.438979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.038979 (E_RNA) where: Base-Base interactions energy: -507.815 where: short stacking energy: -220.489 Base-Backbone interact. energy: -0.239 local terms energy: -278.985583 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -790.207668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.207668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.807668 (E_RNA) where: Base-Base interactions energy: -478.442 where: short stacking energy: -217.422 Base-Backbone interact. energy: -0.107 local terms energy: -261.259053 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -66.820 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -671.213968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.213968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.813968 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.954 local terms energy: -229.172960 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: -50.400 (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: 466 Temperature: 1.200000 Total energy: -588.013870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.613870 (E_RNA) where: Base-Base interactions energy: -333.079 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.143 local terms energy: -204.391386 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -533.329666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.929666 (E_RNA) where: Base-Base interactions energy: -297.177 where: short stacking energy: -146.484 Base-Backbone interact. energy: 2.028 local terms energy: -187.780913 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -516.663037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.663037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.263037 (E_RNA) where: Base-Base interactions energy: -280.219 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.480 local terms energy: -185.563222 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -428.122022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.122022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.922022 (E_RNA) where: Base-Base interactions energy: -213.433 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.504 local terms energy: -170.985034 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: -43.200 (S_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: 467 Temperature: 0.900000 Total energy: -995.528365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.528365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.128365 (E_RNA) where: Base-Base interactions energy: -629.689 where: short stacking energy: -289.319 Base-Backbone interact. energy: -0.530 local terms energy: -314.909675 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -89.427 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -928.842763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.842763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.242763 (E_RNA) where: Base-Base interactions energy: -592.481 where: short stacking energy: -278.115 Base-Backbone interact. energy: -0.478 local terms energy: -287.284283 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -942.141090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.141090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.741090 (E_RNA) where: Base-Base interactions energy: -599.092 where: short stacking energy: -275.806 Base-Backbone interact. energy: -1.416 local terms energy: -291.233256 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -86.819 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -847.418112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.418112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.018112 (E_RNA) where: Base-Base interactions energy: -532.394 where: short stacking energy: -243.970 Base-Backbone interact. energy: -0.125 local terms energy: -264.499025 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -69.395 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -800.628818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.628818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.228818 (E_RNA) where: Base-Base interactions energy: -504.666 where: short stacking energy: -232.067 Base-Backbone interact. energy: -1.063 local terms energy: -244.500460 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -67.494 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -613.283113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.283113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683113 (E_RNA) where: Base-Base interactions energy: -353.422 where: short stacking energy: -163.442 Base-Backbone interact. energy: -1.600 local terms energy: -209.660486 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -610.423846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023846 (E_RNA) where: Base-Base interactions energy: -356.580 where: short stacking energy: -156.626 Base-Backbone interact. energy: -1.255 local terms energy: -202.189598 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -540.178827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.178827 (E_RNA) where: Base-Base interactions energy: -299.876 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.421 local terms energy: -194.881896 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -501.894864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.894864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.294864 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -121.990 Base-Backbone interact. energy: 0.306 local terms energy: -190.270620 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -420.595853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.595853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.595853 (E_RNA) where: Base-Base interactions energy: -204.010 where: short stacking energy: -108.171 Base-Backbone interact. energy: -0.037 local terms energy: -171.548189 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: -45.000 (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: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -990.576919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.576919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.176919 (E_RNA) where: Base-Base interactions energy: -626.811 where: short stacking energy: -294.074 Base-Backbone interact. energy: -0.697 local terms energy: -312.669275 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -91.388 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -948.018911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.018911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.618911 (E_RNA) where: Base-Base interactions energy: -609.271 where: short stacking energy: -281.583 Base-Backbone interact. energy: 0.171 local terms energy: -288.518377 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -909.973918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.973918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.373918 (E_RNA) where: Base-Base interactions energy: -580.035 where: short stacking energy: -277.676 Base-Backbone interact. energy: -0.306 local terms energy: -281.033121 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -836.429841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.429841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.029841 (E_RNA) where: Base-Base interactions energy: -528.913 where: short stacking energy: -228.013 Base-Backbone interact. energy: -0.213 local terms energy: -256.903612 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -797.833578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.833578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.233578 (E_RNA) where: Base-Base interactions energy: -501.302 where: short stacking energy: -232.993 Base-Backbone interact. energy: -1.497 local terms energy: -246.434012 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -641.924080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.924080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.524080 (E_RNA) where: Base-Base interactions energy: -379.608 where: short stacking energy: -183.000 Base-Backbone interact. energy: -1.910 local terms energy: -210.006023 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: -50.400 (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: 468 Temperature: 1.200000 Total energy: -594.004156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.604156 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -143.285 Base-Backbone interact. energy: 4.477 local terms energy: -196.095011 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -536.664293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.664293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.264293 (E_RNA) where: Base-Base interactions energy: -290.721 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.054 local terms energy: -195.489502 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -484.920040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.920040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.320040 (E_RNA) where: Base-Base interactions energy: -241.322 where: short stacking energy: -134.513 Base-Backbone interact. energy: -1.698 local terms energy: -193.299539 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -399.543431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.543431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.943431 (E_RNA) where: Base-Base interactions energy: -187.345 where: short stacking energy: -102.811 Base-Backbone interact. energy: 2.537 local terms energy: -166.134955 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -988.601420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.601420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.801420 (E_RNA) where: Base-Base interactions energy: -646.336 where: short stacking energy: -301.142 Base-Backbone interact. energy: -0.628 local terms energy: -294.837702 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: -46.800 (S_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: 469 Temperature: 0.950000 Total energy: -944.184043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.184043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.784043 (E_RNA) where: Base-Base interactions energy: -598.350 where: short stacking energy: -270.725 Base-Backbone interact. energy: -0.859 local terms energy: -294.575322 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -85.966 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -918.245142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.245142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.845142 (E_RNA) where: Base-Base interactions energy: -592.497 where: short stacking energy: -254.680 Base-Backbone interact. energy: -0.376 local terms energy: -274.972011 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -81.475 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -859.403196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.403196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.003196 (E_RNA) where: Base-Base interactions energy: -547.210 where: short stacking energy: -250.848 Base-Backbone interact. energy: -0.919 local terms energy: -260.874267 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -792.345432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.345432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.945432 (E_RNA) where: Base-Base interactions energy: -497.581 where: short stacking energy: -221.347 Base-Backbone interact. energy: -0.826 local terms energy: -243.538254 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -651.839999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.839999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.239999 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -167.805 Base-Backbone interact. energy: -2.006 local terms energy: -226.042995 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -633.246575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.246575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646575 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.318 local terms energy: -205.887431 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -516.231862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.231862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.831862 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -139.213 Base-Backbone interact. energy: -1.121 local terms energy: -193.314074 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -518.485732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.485732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.885732 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -120.737 Base-Backbone interact. energy: -1.537 local terms energy: -200.247285 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -436.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152855 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -113.454 Base-Backbone interact. energy: 3.594 local terms energy: -161.547322 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -990.132064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.132064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.732064 (E_RNA) where: Base-Base interactions energy: -626.973 where: short stacking energy: -285.771 Base-Backbone interact. energy: -1.128 local terms energy: -311.631367 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -99.345 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -933.460089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.460089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.860089 (E_RNA) where: Base-Base interactions energy: -602.249 where: short stacking energy: -282.456 Base-Backbone interact. energy: -0.402 local terms energy: -282.209257 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -81.243 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -919.923721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.923721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.123721 (E_RNA) where: Base-Base interactions energy: -591.957 where: short stacking energy: -264.763 Base-Backbone interact. energy: -0.695 local terms energy: -280.472036 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -84.377 Dist. restrs. and SS energy: -46.800 (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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -838.584413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.584413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.184413 (E_RNA) where: Base-Base interactions energy: -534.049 where: short stacking energy: -234.390 Base-Backbone interact. energy: -0.433 local terms energy: -253.702317 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -805.284150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.284150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.684150 (E_RNA) where: Base-Base interactions energy: -485.750 where: short stacking energy: -236.274 Base-Backbone interact. energy: 0.050 local terms energy: -270.984826 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -69.958 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -661.946358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.946358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.546358 (E_RNA) where: Base-Base interactions energy: -374.632 where: short stacking energy: -178.735 Base-Backbone interact. energy: -0.770 local terms energy: -236.144418 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: -50.400 (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: 470 Temperature: 1.200000 Total energy: -626.776727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.776727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376727 (E_RNA) where: Base-Base interactions energy: -364.405 where: short stacking energy: -157.747 Base-Backbone interact. energy: -2.255 local terms energy: -209.716634 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -524.668761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.268761 (E_RNA) where: Base-Base interactions energy: -287.563 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.261 local terms energy: -186.444551 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -515.001664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.001664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.601664 (E_RNA) where: Base-Base interactions energy: -266.378 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.360 local terms energy: -197.863641 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -425.952609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.952609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.352609 (E_RNA) where: Base-Base interactions energy: -199.796 where: short stacking energy: -91.602 Base-Backbone interact. energy: -0.798 local terms energy: -176.758833 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -991.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.265162 (E_RNA) where: Base-Base interactions energy: -637.426 where: short stacking energy: -303.556 Base-Backbone interact. energy: 0.675 local terms energy: -304.514038 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -94.309 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -941.957628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.957628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.357628 (E_RNA) where: Base-Base interactions energy: -603.767 where: short stacking energy: -267.701 Base-Backbone interact. energy: -0.723 local terms energy: -288.867088 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -925.743668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.743668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.343668 (E_RNA) where: Base-Base interactions energy: -582.837 where: short stacking energy: -268.579 Base-Backbone interact. energy: -0.294 local terms energy: -292.213169 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -80.732 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -860.604646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.604646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.204646 (E_RNA) where: Base-Base interactions energy: -553.379 where: short stacking energy: -231.830 Base-Backbone interact. energy: -0.137 local terms energy: -256.688835 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -798.138618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.138618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.738618 (E_RNA) where: Base-Base interactions energy: -492.054 where: short stacking energy: -244.785 Base-Backbone interact. energy: -0.446 local terms energy: -255.239387 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -632.462914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.462914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.062914 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -167.260 Base-Backbone interact. energy: -1.139 local terms energy: -200.136315 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: -50.400 (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: 471 Temperature: 1.200000 Total energy: -564.096975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.696975 (E_RNA) where: Base-Base interactions energy: -303.188 where: short stacking energy: -141.342 Base-Backbone interact. energy: -1.169 local terms energy: -209.339980 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -519.059905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.059905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.659905 (E_RNA) where: Base-Base interactions energy: -275.355 where: short stacking energy: -139.215 Base-Backbone interact. energy: 0.726 local terms energy: -194.030882 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -473.142386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.142386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.742386 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -125.442 Base-Backbone interact. energy: -0.352 local terms energy: -160.639173 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -431.010651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.010651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.610651 (E_RNA) where: Base-Base interactions energy: -208.964 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.314 local terms energy: -171.332666 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -973.137003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.137003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.737003 (E_RNA) where: Base-Base interactions energy: -611.257 where: short stacking energy: -282.020 Base-Backbone interact. energy: -0.414 local terms energy: -311.065984 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -88.408 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -947.559863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.559863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.959863 (E_RNA) where: Base-Base interactions energy: -600.805 where: short stacking energy: -268.190 Base-Backbone interact. energy: -1.298 local terms energy: -296.857059 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -890.799324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.799324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.399324 (E_RNA) where: Base-Base interactions energy: -569.982 where: short stacking energy: -261.120 Base-Backbone interact. energy: -0.893 local terms energy: -269.524563 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -885.224813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.224813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.824813 (E_RNA) where: Base-Base interactions energy: -568.054 where: short stacking energy: -251.563 Base-Backbone interact. energy: 0.173 local terms energy: -266.943875 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -795.269838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.269838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.869838 (E_RNA) where: Base-Base interactions energy: -492.852 where: short stacking energy: -217.449 Base-Backbone interact. energy: 0.672 local terms energy: -252.690413 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -630.341602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.341602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941602 (E_RNA) where: Base-Base interactions energy: -364.857 where: short stacking energy: -160.975 Base-Backbone interact. energy: 0.270 local terms energy: -215.354610 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -517.806089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.806089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.206089 (E_RNA) where: Base-Base interactions energy: -282.745 where: short stacking energy: -125.254 Base-Backbone interact. energy: 0.459 local terms energy: -186.919855 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -520.748302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.748302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.348302 (E_RNA) where: Base-Base interactions energy: -276.899 where: short stacking energy: -136.753 Base-Backbone interact. energy: 0.052 local terms energy: -193.501414 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -471.828492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.828492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.828492 (E_RNA) where: Base-Base interactions energy: -240.337 where: short stacking energy: -96.669 Base-Backbone interact. energy: 0.317 local terms energy: -186.808417 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: -45.000 (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: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -445.391960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991960 (E_RNA) where: Base-Base interactions energy: -224.106 where: short stacking energy: -114.736 Base-Backbone interact. energy: 4.016 local terms energy: -174.901738 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -973.981816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.981816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.381816 (E_RNA) where: Base-Base interactions energy: -620.401 where: short stacking energy: -284.761 Base-Backbone interact. energy: -1.001 local terms energy: -303.980642 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -92.218 Dist. restrs. and SS energy: -48.600 (S_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: 473 Temperature: 0.950000 Total energy: -941.847236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.847236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.247236 (E_RNA) where: Base-Base interactions energy: -597.525 where: short stacking energy: -283.362 Base-Backbone interact. energy: -0.708 local terms energy: -295.014503 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -80.671 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -892.414483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.414483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.814483 (E_RNA) where: Base-Base interactions energy: -561.987 where: short stacking energy: -241.561 Base-Backbone interact. energy: -1.293 local terms energy: -280.533804 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -73.070 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -877.998459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.998459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.598459 (E_RNA) where: Base-Base interactions energy: -564.099 where: short stacking energy: -255.424 Base-Backbone interact. energy: -0.891 local terms energy: -262.608579 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -828.166378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.166378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.766378 (E_RNA) where: Base-Base interactions energy: -518.194 where: short stacking energy: -229.341 Base-Backbone interact. energy: -0.783 local terms energy: -258.789760 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -651.226625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.226625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626625 (E_RNA) where: Base-Base interactions energy: -383.251 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.284 local terms energy: -219.090920 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -548.453507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.453507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.653507 (E_RNA) where: Base-Base interactions energy: -319.397 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.801 local terms energy: -181.455921 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -544.604859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.604859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.204859 (E_RNA) where: Base-Base interactions energy: -288.164 where: short stacking energy: -133.030 Base-Backbone interact. energy: 1.876 local terms energy: -207.916390 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -471.917667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.917667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.317667 (E_RNA) where: Base-Base interactions energy: -243.139 where: short stacking energy: -118.402 Base-Backbone interact. energy: -1.000 local terms energy: -179.178551 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -442.932677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.932677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.532677 (E_RNA) where: Base-Base interactions energy: -218.037 where: short stacking energy: -115.487 Base-Backbone interact. energy: 0.204 local terms energy: -174.699325 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -997.888880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.888880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.488880 (E_RNA) where: Base-Base interactions energy: -628.800 where: short stacking energy: -278.115 Base-Backbone interact. energy: -0.424 local terms energy: -318.264799 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -91.343 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -969.059105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.059105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.659105 (E_RNA) where: Base-Base interactions energy: -623.207 where: short stacking energy: -278.702 Base-Backbone interact. energy: 0.078 local terms energy: -295.531007 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -90.580 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -883.747043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.747043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.347043 (E_RNA) where: Base-Base interactions energy: -561.330 where: short stacking energy: -247.442 Base-Backbone interact. energy: -0.852 local terms energy: -271.165002 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -65.077 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -929.430147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.430147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.030147 (E_RNA) where: Base-Base interactions energy: -587.733 where: short stacking energy: -273.173 Base-Backbone interact. energy: 0.553 local terms energy: -291.849584 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -85.240 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -796.001385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.001385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.401385 (E_RNA) where: Base-Base interactions energy: -504.271 where: short stacking energy: -218.432 Base-Backbone interact. energy: 0.517 local terms energy: -243.647225 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -647.248343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.248343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848343 (E_RNA) where: Base-Base interactions energy: -363.163 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.789 local terms energy: -232.896284 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: -50.400 (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: 474 Temperature: 1.200000 Total energy: -565.681130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.281130 (E_RNA) where: Base-Base interactions energy: -313.683 where: short stacking energy: -155.898 Base-Backbone interact. energy: -1.020 local terms energy: -200.578955 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -560.402995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.802995 (E_RNA) where: Base-Base interactions energy: -306.605 where: short stacking energy: -127.824 Base-Backbone interact. energy: -0.837 local terms energy: -204.360490 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -451.464795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.464795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.864795 (E_RNA) where: Base-Base interactions energy: -224.255 where: short stacking energy: -114.962 Base-Backbone interact. energy: -1.304 local terms energy: -177.305410 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -438.885333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.885333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.085333 (E_RNA) where: Base-Base interactions energy: -224.037 where: short stacking energy: -123.313 Base-Backbone interact. energy: 0.861 local terms energy: -168.909238 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: -46.800 (S_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: 475 Temperature: 0.900000 Total energy: -988.902570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.902570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.302570 (E_RNA) where: Base-Base interactions energy: -635.206 where: short stacking energy: -302.541 Base-Backbone interact. energy: -1.048 local terms energy: -304.048430 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -88.210 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -926.240636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.240636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.840636 (E_RNA) where: Base-Base interactions energy: -582.771 where: short stacking energy: -257.593 Base-Backbone interact. energy: -0.860 local terms energy: -292.210073 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -83.254 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -921.967194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.967194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.567194 (E_RNA) where: Base-Base interactions energy: -592.232 where: short stacking energy: -275.604 Base-Backbone interact. energy: 0.417 local terms energy: -279.752561 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -81.556 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -906.806500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.806500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.406500 (E_RNA) where: Base-Base interactions energy: -592.914 where: short stacking energy: -261.498 Base-Backbone interact. energy: -0.311 local terms energy: -263.181230 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -813.483391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.483391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.083391 (E_RNA) where: Base-Base interactions energy: -498.747 where: short stacking energy: -235.824 Base-Backbone interact. energy: 0.383 local terms energy: -264.719594 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -687.394802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.394802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.794802 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -195.941 Base-Backbone interact. energy: -0.926 local terms energy: -241.447963 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -579.296783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896783 (E_RNA) where: Base-Base interactions energy: -314.904 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.357 local terms energy: -213.635534 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -524.944936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.944936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.544936 (E_RNA) where: Base-Base interactions energy: -280.992 where: short stacking energy: -124.426 Base-Backbone interact. energy: -1.194 local terms energy: -192.359363 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -432.206543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.206543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206543 (E_RNA) where: Base-Base interactions energy: -218.618 where: short stacking energy: -109.896 Base-Backbone interact. energy: -1.437 local terms energy: -167.151411 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -421.724071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.724071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.724071 (E_RNA) where: Base-Base interactions energy: -206.515 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.504 local terms energy: -169.705538 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: -45.000 (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: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -965.187849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.187849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.787849 (E_RNA) where: Base-Base interactions energy: -624.440 where: short stacking energy: -284.103 Base-Backbone interact. energy: -0.731 local terms energy: -289.617092 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -81.183 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -915.566963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.566963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.166963 (E_RNA) where: Base-Base interactions energy: -585.099 where: short stacking energy: -264.031 Base-Backbone interact. energy: -0.420 local terms energy: -279.648397 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -918.524702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.524702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.124702 (E_RNA) where: Base-Base interactions energy: -579.385 where: short stacking energy: -262.651 Base-Backbone interact. energy: 0.182 local terms energy: -288.921411 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -880.617149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.617149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.217149 (E_RNA) where: Base-Base interactions energy: -553.041 where: short stacking energy: -241.272 Base-Backbone interact. energy: -1.015 local terms energy: -276.160863 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -798.778273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.778273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.378273 (E_RNA) where: Base-Base interactions energy: -492.651 where: short stacking energy: -224.724 Base-Backbone interact. energy: -1.268 local terms energy: -254.459982 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -644.025556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.025556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625556 (E_RNA) where: Base-Base interactions energy: -381.348 where: short stacking energy: -177.842 Base-Backbone interact. energy: -0.991 local terms energy: -211.286610 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: -50.400 (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: 476 Temperature: 1.200000 Total energy: -562.914787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514787 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.799 local terms energy: -210.568451 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -552.397266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.397266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.797266 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -161.338 Base-Backbone interact. energy: -1.123 local terms energy: -190.686267 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -471.706356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.706356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.306356 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.680 local terms energy: -180.077538 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -421.387267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.387267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.987267 (E_RNA) where: Base-Base interactions energy: -217.480 where: short stacking energy: -111.896 Base-Backbone interact. energy: 0.842 local terms energy: -154.348785 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -973.974255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.974255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.574255 (E_RNA) where: Base-Base interactions energy: -619.894 where: short stacking energy: -279.858 Base-Backbone interact. energy: -1.354 local terms energy: -302.326656 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -81.487 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -933.383021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.383021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.983021 (E_RNA) where: Base-Base interactions energy: -598.961 where: short stacking energy: -277.679 Base-Backbone interact. energy: -0.916 local terms energy: -283.105518 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -900.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.188881 (E_RNA) where: Base-Base interactions energy: -565.337 where: short stacking energy: -260.080 Base-Backbone interact. energy: -0.731 local terms energy: -284.120863 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -930.110101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.110101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.710101 (E_RNA) where: Base-Base interactions energy: -590.111 where: short stacking energy: -239.095 Base-Backbone interact. energy: -0.119 local terms energy: -289.480256 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -84.551 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -765.912423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.912423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.512423 (E_RNA) where: Base-Base interactions energy: -470.546 where: short stacking energy: -212.210 Base-Backbone interact. energy: -1.346 local terms energy: -243.620578 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -650.338480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.338480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938480 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -190.036 Base-Backbone interact. energy: -0.529 local terms energy: -223.669673 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: -50.400 (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: 477 Temperature: 1.200000 Total energy: -554.013846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.413846 (E_RNA) where: Base-Base interactions energy: -305.336 where: short stacking energy: -136.092 Base-Backbone interact. energy: 0.804 local terms energy: -200.881659 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -499.742790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.742790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.142790 (E_RNA) where: Base-Base interactions energy: -256.646 where: short stacking energy: -133.058 Base-Backbone interact. energy: -1.730 local terms energy: -192.767629 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -471.000284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.000284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.400284 (E_RNA) where: Base-Base interactions energy: -260.416 where: short stacking energy: -135.032 Base-Backbone interact. energy: 1.938 local terms energy: -163.921718 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -421.607972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.607972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.007972 (E_RNA) where: Base-Base interactions energy: -209.468 where: short stacking energy: -102.753 Base-Backbone interact. energy: -1.348 local terms energy: -162.192189 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -976.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.262611 (E_RNA) where: Base-Base interactions energy: -617.864 where: short stacking energy: -284.529 Base-Backbone interact. energy: -0.368 local terms energy: -308.030840 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -92.510 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -948.554808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.554808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.154808 (E_RNA) where: Base-Base interactions energy: -604.109 where: short stacking energy: -284.268 Base-Backbone interact. energy: -1.036 local terms energy: -293.010405 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -82.867 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -916.444286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.444286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.044286 (E_RNA) where: Base-Base interactions energy: -580.055 where: short stacking energy: -259.035 Base-Backbone interact. energy: -0.992 local terms energy: -284.997500 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -81.573 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -907.445330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.445330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.045330 (E_RNA) where: Base-Base interactions energy: -564.979 where: short stacking energy: -263.927 Base-Backbone interact. energy: -0.193 local terms energy: -291.873261 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -44.061 tors. eta vs tors. theta energy: -82.665 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -789.260189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.260189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.860189 (E_RNA) where: Base-Base interactions energy: -503.860 where: short stacking energy: -232.970 Base-Backbone interact. energy: 1.045 local terms energy: -236.045090 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -624.919094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.919094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319094 (E_RNA) where: Base-Base interactions energy: -350.803 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.496 local terms energy: -225.019609 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -577.222469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.822469 (E_RNA) where: Base-Base interactions energy: -322.351 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.085 local terms energy: -204.386273 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -516.366680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.366680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766680 (E_RNA) where: Base-Base interactions energy: -280.702 where: short stacking energy: -122.375 Base-Backbone interact. energy: 1.891 local terms energy: -188.956066 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -500.797001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.797001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.597001 (E_RNA) where: Base-Base interactions energy: -257.808 where: short stacking energy: -133.735 Base-Backbone interact. energy: 0.289 local terms energy: -200.078064 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: -43.200 (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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -420.743856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.743856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.343856 (E_RNA) where: Base-Base interactions energy: -205.086 where: short stacking energy: -106.906 Base-Backbone interact. energy: -1.265 local terms energy: -163.992652 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -995.581438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.581438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.181438 (E_RNA) where: Base-Base interactions energy: -633.884 where: short stacking energy: -304.247 Base-Backbone interact. energy: -0.118 local terms energy: -311.179293 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -90.841 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -943.515172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.515172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.115172 (E_RNA) where: Base-Base interactions energy: -611.724 where: short stacking energy: -281.542 Base-Backbone interact. energy: -0.069 local terms energy: -281.322763 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -82.141 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -915.205694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.205694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.805694 (E_RNA) where: Base-Base interactions energy: -588.723 where: short stacking energy: -252.388 Base-Backbone interact. energy: -0.406 local terms energy: -275.676303 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -894.132439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.132439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.532439 (E_RNA) where: Base-Base interactions energy: -582.894 where: short stacking energy: -267.218 Base-Backbone interact. energy: -0.654 local terms energy: -261.984784 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: -48.600 (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: 479 Temperature: 1.100000 Total energy: -814.047881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.047881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.647881 (E_RNA) where: Base-Base interactions energy: -496.913 where: short stacking energy: -226.467 Base-Backbone interact. energy: -1.376 local terms energy: -265.359202 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -633.793247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.793247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.393247 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -159.860 Base-Backbone interact. energy: -1.409 local terms energy: -214.742622 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: -50.400 (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: 479 Temperature: 1.200000 Total energy: -601.955507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355507 (E_RNA) where: Base-Base interactions energy: -338.694 where: short stacking energy: -159.081 Base-Backbone interact. energy: -1.018 local terms energy: -213.643667 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -536.973187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373187 (E_RNA) where: Base-Base interactions energy: -284.548 where: short stacking energy: -141.588 Base-Backbone interact. energy: -0.864 local terms energy: -202.961258 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -493.254574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.854574 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.685 local terms energy: -178.995248 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -413.885825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.885825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.285825 (E_RNA) where: Base-Base interactions energy: -190.995 where: short stacking energy: -92.207 Base-Backbone interact. energy: -0.644 local terms energy: -173.646526 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -971.929433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.929433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.329433 (E_RNA) where: Base-Base interactions energy: -617.494 where: short stacking energy: -288.338 Base-Backbone interact. energy: -0.141 local terms energy: -305.695129 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -89.345 Dist. restrs. and SS energy: -48.600 (S_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: 480 Temperature: 0.950000 Total energy: -988.853705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.853705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.453705 (E_RNA) where: Base-Base interactions energy: -642.598 where: short stacking energy: -276.744 Base-Backbone interact. energy: -0.444 local terms energy: -295.411812 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -65.423 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -91.303 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -904.185215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.185215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.585215 (E_RNA) where: Base-Base interactions energy: -568.093 where: short stacking energy: -248.733 Base-Backbone interact. energy: -0.282 local terms energy: -287.209896 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -73.469 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -871.830395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.830395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.230395 (E_RNA) where: Base-Base interactions energy: -552.693 where: short stacking energy: -239.096 Base-Backbone interact. energy: -0.382 local terms energy: -270.155935 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: -48.600 (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: 480 Temperature: 1.100000 Total energy: -811.639702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.639702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.239702 (E_RNA) where: Base-Base interactions energy: -509.471 where: short stacking energy: -238.241 Base-Backbone interact. energy: -0.573 local terms energy: -251.195523 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -650.133438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.133438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.133438 (E_RNA) where: Base-Base interactions energy: -388.508 where: short stacking energy: -186.651 Base-Backbone interact. energy: -0.309 local terms energy: -216.316588 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -625.686077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.686077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286077 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -167.945 Base-Backbone interact. energy: -3.926 local terms energy: -200.960710 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: -50.400 (S_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: 480 Temperature: 1.250000 Total energy: -567.001513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.601513 (E_RNA) where: Base-Base interactions energy: -312.462 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.906 local terms energy: -203.233258 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -436.659000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.659000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.259000 (E_RNA) where: Base-Base interactions energy: -199.832 where: short stacking energy: -103.634 Base-Backbone interact. energy: 1.024 local terms energy: -187.450933 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -474.100010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.100010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.700010 (E_RNA) where: Base-Base interactions energy: -259.031 where: short stacking energy: -123.998 Base-Backbone interact. energy: 2.178 local terms energy: -166.846754 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -971.568555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.568555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.168555 (E_RNA) where: Base-Base interactions energy: -639.694 where: short stacking energy: -296.983 Base-Backbone interact. energy: -0.022 local terms energy: -281.452660 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -84.757 Dist. restrs. and SS energy: -50.400 (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: 481 Temperature: 0.950000 Total energy: -982.156032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.156032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.756032 (E_RNA) where: Base-Base interactions energy: -636.787 where: short stacking energy: -298.366 Base-Backbone interact. energy: -0.018 local terms energy: -294.950938 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -89.847 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -909.233550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.233550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.833550 (E_RNA) where: Base-Base interactions energy: -575.873 where: short stacking energy: -254.167 Base-Backbone interact. energy: -0.435 local terms energy: -282.525974 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -77.740 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -855.683838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.683838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.283838 (E_RNA) where: Base-Base interactions energy: -546.483 where: short stacking energy: -247.290 Base-Backbone interact. energy: -1.596 local terms energy: -257.204763 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -794.914877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.914877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.114877 (E_RNA) where: Base-Base interactions energy: -497.856 where: short stacking energy: -222.316 Base-Backbone interact. energy: -0.413 local terms energy: -249.845608 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: -46.800 (S_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: 481 Temperature: 1.150000 Total energy: -629.292727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.292727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692727 (E_RNA) where: Base-Base interactions energy: -349.415 where: short stacking energy: -168.139 Base-Backbone interact. energy: 0.297 local terms energy: -231.574993 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -634.468537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.468537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068537 (E_RNA) where: Base-Base interactions energy: -361.098 where: short stacking energy: -184.143 Base-Backbone interact. energy: -1.901 local terms energy: -221.070109 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: -50.400 (S_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: 481 Temperature: 1.250000 Total energy: -529.620016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.620016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.820016 (E_RNA) where: Base-Base interactions energy: -290.777 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.078 local terms energy: -191.964689 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -434.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.844530 (E_RNA) where: Base-Base interactions energy: -227.343 where: short stacking energy: -106.161 Base-Backbone interact. energy: 0.275 local terms energy: -156.776763 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -493.215024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.215024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.815024 (E_RNA) where: Base-Base interactions energy: -270.451 where: short stacking energy: -135.770 Base-Backbone interact. energy: 2.478 local terms energy: -174.842101 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -996.234736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.234736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.834736 (E_RNA) where: Base-Base interactions energy: -635.169 where: short stacking energy: -301.551 Base-Backbone interact. energy: -0.432 local terms energy: -310.232908 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -92.916 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -958.684186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.684186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.284186 (E_RNA) where: Base-Base interactions energy: -609.196 where: short stacking energy: -282.600 Base-Backbone interact. energy: -0.446 local terms energy: -298.643083 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -86.254 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -903.291009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.691009 (E_RNA) where: Base-Base interactions energy: -577.093 where: short stacking energy: -264.067 Base-Backbone interact. energy: 0.546 local terms energy: -278.143927 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -77.073 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -911.971183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.971183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.571183 (E_RNA) where: Base-Base interactions energy: -579.878 where: short stacking energy: -257.672 Base-Backbone interact. energy: -0.544 local terms energy: -281.149316 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -77.789 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -809.230267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.230267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.630267 (E_RNA) where: Base-Base interactions energy: -506.188 where: short stacking energy: -241.948 Base-Backbone interact. energy: -0.464 local terms energy: -253.979070 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -650.668322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.668322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.068322 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -186.690 Base-Backbone interact. energy: -0.164 local terms energy: -216.421688 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -631.488322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.488322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088322 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.872 local terms energy: -205.015083 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: -50.400 (S_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: 482 Temperature: 1.250000 Total energy: -542.727472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.727472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.127472 (E_RNA) where: Base-Base interactions energy: -288.661 where: short stacking energy: -152.655 Base-Backbone interact. energy: -1.372 local terms energy: -204.094490 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -439.394966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.394966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.794966 (E_RNA) where: Base-Base interactions energy: -218.747 where: short stacking energy: -117.045 Base-Backbone interact. energy: 5.612 local terms energy: -177.660332 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -433.733431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.733431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.133431 (E_RNA) where: Base-Base interactions energy: -216.206 where: short stacking energy: -118.533 Base-Backbone interact. energy: 0.042 local terms energy: -168.969127 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -974.453238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.453238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.053238 (E_RNA) where: Base-Base interactions energy: -620.575 where: short stacking energy: -298.108 Base-Backbone interact. energy: -1.089 local terms energy: -302.388956 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -87.352 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -963.875839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.875839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.275839 (E_RNA) where: Base-Base interactions energy: -625.893 where: short stacking energy: -291.461 Base-Backbone interact. energy: -0.360 local terms energy: -289.022131 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -901.921701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.921701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.521701 (E_RNA) where: Base-Base interactions energy: -569.317 where: short stacking energy: -256.058 Base-Backbone interact. energy: -0.645 local terms energy: -281.559515 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -894.429842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.429842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.029842 (E_RNA) where: Base-Base interactions energy: -578.477 where: short stacking energy: -259.897 Base-Backbone interact. energy: -0.180 local terms energy: -265.372566 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -792.219866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.219866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.619866 (E_RNA) where: Base-Base interactions energy: -501.000 where: short stacking energy: -227.960 Base-Backbone interact. energy: -0.899 local terms energy: -241.721346 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -641.089248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.089248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489248 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -177.178 Base-Backbone interact. energy: -0.469 local terms energy: -212.979176 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -610.976626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.176626 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -176.447 Base-Backbone interact. energy: -0.776 local terms energy: -204.012746 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -563.177479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377479 (E_RNA) where: Base-Base interactions energy: -310.347 where: short stacking energy: -163.002 Base-Backbone interact. energy: 0.940 local terms energy: -206.970983 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -442.514327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.514327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.114327 (E_RNA) where: Base-Base interactions energy: -211.606 where: short stacking energy: -82.877 Base-Backbone interact. energy: 1.056 local terms energy: -181.564645 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -455.767153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.767153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.367153 (E_RNA) where: Base-Base interactions energy: -207.816 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.938 local terms energy: -196.612687 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -963.664179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.664179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.264179 (E_RNA) where: Base-Base interactions energy: -602.440 where: short stacking energy: -266.836 Base-Backbone interact. energy: -0.197 local terms energy: -310.627426 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -86.777 Dist. restrs. and SS energy: -50.400 (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: 484 Temperature: 0.950000 Total energy: -968.322473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.322473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.922473 (E_RNA) where: Base-Base interactions energy: -612.093 where: short stacking energy: -291.300 Base-Backbone interact. energy: -0.235 local terms energy: -305.593993 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -88.331 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -920.476070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.476070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.876070 (E_RNA) where: Base-Base interactions energy: -588.683 where: short stacking energy: -279.694 Base-Backbone interact. energy: 5.194 local terms energy: -288.386994 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -871.375289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.375289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.775289 (E_RNA) where: Base-Base interactions energy: -544.580 where: short stacking energy: -242.982 Base-Backbone interact. energy: -1.133 local terms energy: -277.062527 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: -48.600 (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: 484 Temperature: 1.100000 Total energy: -770.989958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.989958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.389958 (E_RNA) where: Base-Base interactions energy: -463.560 where: short stacking energy: -202.148 Base-Backbone interact. energy: 1.173 local terms energy: -260.003184 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -648.203235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.203235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603235 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.960 local terms energy: -206.246822 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -619.104005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.104005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.504005 (E_RNA) where: Base-Base interactions energy: -369.176 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.504 local terms energy: -200.823961 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -529.098845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.098845 (E_RNA) where: Base-Base interactions energy: -294.483 where: short stacking energy: -159.994 Base-Backbone interact. energy: 0.440 local terms energy: -190.055693 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -427.294703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.294703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.894703 (E_RNA) where: Base-Base interactions energy: -211.097 where: short stacking energy: -101.805 Base-Backbone interact. energy: 2.831 local terms energy: -168.628304 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -409.984253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.984253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.584253 (E_RNA) where: Base-Base interactions energy: -206.381 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.240 local terms energy: -152.963234 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -958.170641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.170641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.570641 (E_RNA) where: Base-Base interactions energy: -621.605 where: short stacking energy: -272.167 Base-Backbone interact. energy: -0.181 local terms energy: -287.783902 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -83.808 Dist. restrs. and SS energy: -48.600 (S_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: 485 Temperature: 0.950000 Total energy: -956.330750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.330750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.930750 (E_RNA) where: Base-Base interactions energy: -619.334 where: short stacking energy: -281.102 Base-Backbone interact. energy: 2.537 local terms energy: -289.133824 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -88.911 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -935.012415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.012415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.612415 (E_RNA) where: Base-Base interactions energy: -593.803 where: short stacking energy: -270.458 Base-Backbone interact. energy: 0.695 local terms energy: -291.504410 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -80.341 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -853.845664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.845664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.445664 (E_RNA) where: Base-Base interactions energy: -543.305 where: short stacking energy: -247.245 Base-Backbone interact. energy: 2.756 local terms energy: -262.897480 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -819.199738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.199738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.599738 (E_RNA) where: Base-Base interactions energy: -516.961 where: short stacking energy: -243.351 Base-Backbone interact. energy: 0.305 local terms energy: -253.943561 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -656.237101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.237101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837101 (E_RNA) where: Base-Base interactions energy: -372.143 where: short stacking energy: -184.073 Base-Backbone interact. energy: -0.433 local terms energy: -233.261991 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -640.237952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.237952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637952 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -156.045 Base-Backbone interact. energy: -1.455 local terms energy: -220.311820 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -550.453667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.653667 (E_RNA) where: Base-Base interactions energy: -320.077 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.102 local terms energy: -183.474541 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -428.074672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.074672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.674672 (E_RNA) where: Base-Base interactions energy: -210.140 where: short stacking energy: -105.560 Base-Backbone interact. energy: 0.993 local terms energy: -168.527855 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -456.544445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.144445 (E_RNA) where: Base-Base interactions energy: -216.646 where: short stacking energy: -112.544 Base-Backbone interact. energy: -1.205 local terms energy: -188.293955 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -12.695 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -958.741073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.741073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.341073 (E_RNA) where: Base-Base interactions energy: -612.559 where: short stacking energy: -286.984 Base-Backbone interact. energy: -0.111 local terms energy: -295.670756 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -965.606869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.606869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.006869 (E_RNA) where: Base-Base interactions energy: -623.960 where: short stacking energy: -282.862 Base-Backbone interact. energy: 1.696 local terms energy: -294.742495 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -85.411 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -928.977292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.977292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.577292 (E_RNA) where: Base-Base interactions energy: -587.723 where: short stacking energy: -264.766 Base-Backbone interact. energy: -0.316 local terms energy: -290.538252 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -81.066 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -866.063922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.063922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.463922 (E_RNA) where: Base-Base interactions energy: -552.900 where: short stacking energy: -247.917 Base-Backbone interact. energy: 1.431 local terms energy: -265.994734 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: -48.600 (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: 486 Temperature: 1.100000 Total energy: -795.849448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.849448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.449448 (E_RNA) where: Base-Base interactions energy: -497.939 where: short stacking energy: -230.980 Base-Backbone interact. energy: -1.184 local terms energy: -246.326194 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -667.244265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.244265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.844265 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -180.210 Base-Backbone interact. energy: -0.599 local terms energy: -208.338348 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -654.716882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.716882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.116882 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.841 local terms energy: -223.896527 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -490.786778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.386778 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -121.657 Base-Backbone interact. energy: -1.149 local terms energy: -182.109744 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -451.318953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.318953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.918953 (E_RNA) where: Base-Base interactions energy: -214.702 where: short stacking energy: -114.187 Base-Backbone interact. energy: -1.080 local terms energy: -185.137036 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -429.005713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.005713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405713 (E_RNA) where: Base-Base interactions energy: -208.111 where: short stacking energy: -104.794 Base-Backbone interact. energy: -1.676 local terms energy: -170.618597 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -979.518909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.518909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.118909 (E_RNA) where: Base-Base interactions energy: -628.342 where: short stacking energy: -291.694 Base-Backbone interact. energy: 0.035 local terms energy: -300.811790 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -91.142 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -967.674761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.674761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.074761 (E_RNA) where: Base-Base interactions energy: -625.063 where: short stacking energy: -293.163 Base-Backbone interact. energy: 0.171 local terms energy: -294.183152 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: -48.600 (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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -938.603977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.603977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.203977 (E_RNA) where: Base-Base interactions energy: -599.601 where: short stacking energy: -280.395 Base-Backbone interact. energy: 3.550 local terms energy: -292.152811 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -87.804 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -873.393171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.393171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.793171 (E_RNA) where: Base-Base interactions energy: -566.330 where: short stacking energy: -265.350 Base-Backbone interact. energy: -1.071 local terms energy: -257.392179 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: -48.600 (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: 487 Temperature: 1.100000 Total energy: -796.277072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.277072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.877072 (E_RNA) where: Base-Base interactions energy: -483.822 where: short stacking energy: -234.949 Base-Backbone interact. energy: 0.723 local terms energy: -262.778769 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -688.936873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.936873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.336873 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -208.373 Base-Backbone interact. energy: 0.627 local terms energy: -226.356473 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -641.265463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.265463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865463 (E_RNA) where: Base-Base interactions energy: -369.585 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.745 local terms energy: -220.535922 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: -50.400 (S_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: -511.522184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.522184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122184 (E_RNA) where: Base-Base interactions energy: -251.272 where: short stacking energy: -120.794 Base-Backbone interact. energy: 1.575 local terms energy: -211.425549 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -441.375707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.375707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.575707 (E_RNA) where: Base-Base interactions energy: -218.676 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.992 local terms energy: -174.907674 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: -46.800 (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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -433.524272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.524272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124272 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -118.251 Base-Backbone interact. energy: 0.504 local terms energy: -168.860506 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -985.325886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.325886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.725886 (E_RNA) where: Base-Base interactions energy: -624.222 where: short stacking energy: -291.821 Base-Backbone interact. energy: -0.282 local terms energy: -312.221980 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -90.567 Dist. restrs. and SS energy: -48.600 (S_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: 488 Temperature: 0.950000 Total energy: -961.834457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.834457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.434457 (E_RNA) where: Base-Base interactions energy: -599.398 where: short stacking energy: -272.409 Base-Backbone interact. energy: -0.799 local terms energy: -311.237866 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -90.211 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -925.756791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.756791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.956791 (E_RNA) where: Base-Base interactions energy: -602.824 where: short stacking energy: -271.979 Base-Backbone interact. energy: -0.243 local terms energy: -275.890759 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: -46.800 (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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -876.762894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.762894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.362894 (E_RNA) where: Base-Base interactions energy: -565.667 where: short stacking energy: -246.202 Base-Backbone interact. energy: 0.076 local terms energy: -260.770995 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -803.812993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.812993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.212993 (E_RNA) where: Base-Base interactions energy: -503.368 where: short stacking energy: -233.004 Base-Backbone interact. energy: -0.151 local terms energy: -251.694507 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -74.831 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -736.141685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.141685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.941685 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -209.689 Base-Backbone interact. energy: 0.290 local terms energy: -247.852657 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -631.430927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.430927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.030927 (E_RNA) where: Base-Base interactions energy: -375.868 where: short stacking energy: -170.964 Base-Backbone interact. energy: -1.163 local terms energy: -203.999920 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -510.311721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.711721 (E_RNA) where: Base-Base interactions energy: -252.994 where: short stacking energy: -125.044 Base-Backbone interact. energy: -1.116 local terms energy: -207.601377 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -444.875237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.875237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.475237 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.121 local terms energy: -193.140817 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -444.253906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.253906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.653906 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -110.396 Base-Backbone interact. energy: -0.076 local terms energy: -196.980817 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -989.698200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.698200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.298200 (E_RNA) where: Base-Base interactions energy: -626.795 where: short stacking energy: -284.906 Base-Backbone interact. energy: 2.837 local terms energy: -315.340623 where: bonds (distance) C4'-P energy: -59.430 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -48.062 tors. eta vs tors. theta energy: -91.326 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -959.599232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.599232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.199232 (E_RNA) where: Base-Base interactions energy: -629.498 where: short stacking energy: -289.635 Base-Backbone interact. energy: -0.999 local terms energy: -278.701867 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -936.887926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.887926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.487926 (E_RNA) where: Base-Base interactions energy: -593.525 where: short stacking energy: -270.234 Base-Backbone interact. energy: 0.232 local terms energy: -293.194280 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -91.156 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -856.946669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.946669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.546669 (E_RNA) where: Base-Base interactions energy: -546.254 where: short stacking energy: -240.359 Base-Backbone interact. energy: -0.469 local terms energy: -259.823500 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -73.434 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -795.783029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.783029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.183029 (E_RNA) where: Base-Base interactions energy: -504.171 where: short stacking energy: -241.624 Base-Backbone interact. energy: -0.893 local terms energy: -242.119122 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -665.536792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.536792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.936792 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -196.327 Base-Backbone interact. energy: 1.121 local terms energy: -204.031642 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -683.460395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.460395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.060395 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -185.194 Base-Backbone interact. energy: -0.604 local terms energy: -223.864522 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: -50.400 (S_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: 489 Temperature: 1.250000 Total energy: -537.800832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.400832 (E_RNA) where: Base-Base interactions energy: -270.806 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.395 local terms energy: -216.199680 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -444.148493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.148493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.548493 (E_RNA) where: Base-Base interactions energy: -216.528 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.285 local terms energy: -178.735916 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -440.103597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.103597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703597 (E_RNA) where: Base-Base interactions energy: -216.267 where: short stacking energy: -96.710 Base-Backbone interact. energy: 1.760 local terms energy: -175.196487 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -980.017258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.017258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.617258 (E_RNA) where: Base-Base interactions energy: -614.911 where: short stacking energy: -287.258 Base-Backbone interact. energy: -0.411 local terms energy: -314.294772 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -91.371 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -973.593914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.593914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.193914 (E_RNA) where: Base-Base interactions energy: -617.865 where: short stacking energy: -284.717 Base-Backbone interact. energy: -1.646 local terms energy: -303.682094 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -938.549707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.549707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.149707 (E_RNA) where: Base-Base interactions energy: -609.072 where: short stacking energy: -271.719 Base-Backbone interact. energy: -0.437 local terms energy: -278.640275 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -83.536 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -866.806105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.806105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.406105 (E_RNA) where: Base-Base interactions energy: -544.768 where: short stacking energy: -217.584 Base-Backbone interact. energy: -0.865 local terms energy: -270.773254 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -819.478887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.478887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.878887 (E_RNA) where: Base-Base interactions energy: -506.835 where: short stacking energy: -240.896 Base-Backbone interact. energy: -0.208 local terms energy: -263.835878 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -639.505639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.505639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105639 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -169.570 Base-Backbone interact. energy: 0.407 local terms energy: -219.507310 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -629.490971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.490971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090971 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -168.587 Base-Backbone interact. energy: -2.401 local terms energy: -197.743782 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: -50.400 (S_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: -524.465370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.665370 (E_RNA) where: Base-Base interactions energy: -290.435 where: short stacking energy: -153.673 Base-Backbone interact. energy: 0.077 local terms energy: -187.307981 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -429.512236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.512236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.112236 (E_RNA) where: Base-Base interactions energy: -211.972 where: short stacking energy: -117.153 Base-Backbone interact. energy: -1.639 local terms energy: -165.501353 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -452.034867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.034867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.634867 (E_RNA) where: Base-Base interactions energy: -219.680 where: short stacking energy: -107.647 Base-Backbone interact. energy: -0.136 local terms energy: -181.819190 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -965.079409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.079409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.679409 (E_RNA) where: Base-Base interactions energy: -609.246 where: short stacking energy: -293.685 Base-Backbone interact. energy: -0.239 local terms energy: -305.193951 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -92.690 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -947.694551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.694551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.294551 (E_RNA) where: Base-Base interactions energy: -616.611 where: short stacking energy: -278.689 Base-Backbone interact. energy: -0.130 local terms energy: -280.553063 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -80.684 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -915.371240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.371240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.771240 (E_RNA) where: Base-Base interactions energy: -579.114 where: short stacking energy: -266.632 Base-Backbone interact. energy: -0.963 local terms energy: -286.694042 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -83.655 Dist. restrs. and SS energy: -48.600 (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: 491 Temperature: 1.050000 Total energy: -841.609447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.609447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.209447 (E_RNA) where: Base-Base interactions energy: -539.536 where: short stacking energy: -256.443 Base-Backbone interact. energy: -0.592 local terms energy: -251.081439 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -67.119 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -831.907596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.907596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.507596 (E_RNA) where: Base-Base interactions energy: -523.009 where: short stacking energy: -233.467 Base-Backbone interact. energy: -0.125 local terms energy: -258.373328 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -650.715390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.715390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.115390 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -187.684 Base-Backbone interact. energy: -0.352 local terms energy: -216.950030 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -642.970869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.970869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570869 (E_RNA) where: Base-Base interactions energy: -378.066 where: short stacking energy: -184.447 Base-Backbone interact. energy: 5.533 local terms energy: -220.037944 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: -50.400 (S_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: 491 Temperature: 1.250000 Total energy: -543.851448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651448 (E_RNA) where: Base-Base interactions energy: -288.663 where: short stacking energy: -139.837 Base-Backbone interact. energy: -1.273 local terms energy: -210.715414 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -400.492070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.492070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.892070 (E_RNA) where: Base-Base interactions energy: -193.507 where: short stacking energy: -101.594 Base-Backbone interact. energy: -0.504 local terms energy: -157.880407 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -420.161085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.161085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.761085 (E_RNA) where: Base-Base interactions energy: -194.337 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.608 local terms energy: -174.815982 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -973.826352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.826352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.426352 (E_RNA) where: Base-Base interactions energy: -615.110 where: short stacking energy: -281.606 Base-Backbone interact. energy: -0.078 local terms energy: -308.238385 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -87.816 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -941.596802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.596802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.196802 (E_RNA) where: Base-Base interactions energy: -602.485 where: short stacking energy: -274.241 Base-Backbone interact. energy: -0.315 local terms energy: -288.397114 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -80.426 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -932.977524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.977524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.577524 (E_RNA) where: Base-Base interactions energy: -588.022 where: short stacking energy: -251.559 Base-Backbone interact. energy: 0.206 local terms energy: -294.762149 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -82.742 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -837.346041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.346041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.946041 (E_RNA) where: Base-Base interactions energy: -506.729 where: short stacking energy: -242.084 Base-Backbone interact. energy: -0.184 local terms energy: -280.032276 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -72.441 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -837.860472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.860472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.460472 (E_RNA) where: Base-Base interactions energy: -519.022 where: short stacking energy: -225.169 Base-Backbone interact. energy: -0.530 local terms energy: -267.908407 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -685.036499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.036499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.436499 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.165 local terms energy: -233.566667 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -653.783164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.783164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.383164 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.822 local terms energy: -228.614820 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -531.082006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.082006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682006 (E_RNA) where: Base-Base interactions energy: -294.348 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.265 local terms energy: -186.068812 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -445.815144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.815144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.215144 (E_RNA) where: Base-Base interactions energy: -211.562 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.760 local terms energy: -184.892984 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -421.652954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.652954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.052954 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.012 local terms energy: -174.463812 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -981.008226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.008226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.408226 (E_RNA) where: Base-Base interactions energy: -623.113 where: short stacking energy: -282.950 Base-Backbone interact. energy: -0.197 local terms energy: -309.097837 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -84.379 Dist. restrs. and SS energy: -48.600 (S_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: 493 Temperature: 0.950000 Total energy: -948.701214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.701214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.301214 (E_RNA) where: Base-Base interactions energy: -617.294 where: short stacking energy: -286.462 Base-Backbone interact. energy: -0.899 local terms energy: -280.108493 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -85.035 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -913.307952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.907952 (E_RNA) where: Base-Base interactions energy: -599.412 where: short stacking energy: -249.092 Base-Backbone interact. energy: -1.004 local terms energy: -262.491555 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -861.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.385965 (E_RNA) where: Base-Base interactions energy: -538.620 where: short stacking energy: -255.834 Base-Backbone interact. energy: -0.409 local terms energy: -272.357509 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -808.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.885968 (E_RNA) where: Base-Base interactions energy: -479.536 where: short stacking energy: -234.369 Base-Backbone interact. energy: -1.381 local terms energy: -276.968537 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -654.949116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.949116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349116 (E_RNA) where: Base-Base interactions energy: -368.806 where: short stacking energy: -172.232 Base-Backbone interact. energy: 0.947 local terms energy: -238.490824 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -639.351738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.351738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951738 (E_RNA) where: Base-Base interactions energy: -381.136 where: short stacking energy: -172.165 Base-Backbone interact. energy: 2.622 local terms energy: -210.437697 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -506.469875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.469875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.669875 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -145.948 Base-Backbone interact. energy: 4.042 local terms energy: -183.977577 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -468.701110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.701110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.301110 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -128.843 Base-Backbone interact. energy: 0.257 local terms energy: -183.142715 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -416.066396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.066396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.666396 (E_RNA) where: Base-Base interactions energy: -211.214 where: short stacking energy: -112.022 Base-Backbone interact. energy: -1.707 local terms energy: -152.745333 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -981.349549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.349549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.749549 (E_RNA) where: Base-Base interactions energy: -626.754 where: short stacking energy: -291.295 Base-Backbone interact. energy: -0.285 local terms energy: -305.710621 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -86.593 Dist. restrs. and SS energy: -48.600 (S_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: 494 Temperature: 0.950000 Total energy: -947.474320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.474320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.074320 (E_RNA) where: Base-Base interactions energy: -619.944 where: short stacking energy: -275.679 Base-Backbone interact. energy: 3.567 local terms energy: -280.697489 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -85.309 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -939.401556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.401556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.001556 (E_RNA) where: Base-Base interactions energy: -594.466 where: short stacking energy: -270.496 Base-Backbone interact. energy: 2.953 local terms energy: -297.488395 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -87.974 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -864.835768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.835768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.435768 (E_RNA) where: Base-Base interactions energy: -549.702 where: short stacking energy: -235.740 Base-Backbone interact. energy: -1.514 local terms energy: -263.220436 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -825.282827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.282827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.682827 (E_RNA) where: Base-Base interactions energy: -507.379 where: short stacking energy: -257.858 Base-Backbone interact. energy: 0.506 local terms energy: -269.809285 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -84.646 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -709.675883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.675883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.075883 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.344 local terms energy: -255.895834 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -60.323 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -653.730872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.730872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330872 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -182.204 Base-Backbone interact. energy: -2.648 local terms energy: -207.890845 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: -50.400 (S_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: 494 Temperature: 1.250000 Total energy: -502.246575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.246575 (E_RNA) where: Base-Base interactions energy: -271.731 where: short stacking energy: -126.287 Base-Backbone interact. energy: -1.199 local terms energy: -184.316424 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -452.286411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.886411 (E_RNA) where: Base-Base interactions energy: -228.731 where: short stacking energy: -123.198 Base-Backbone interact. energy: 0.865 local terms energy: -174.020601 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -450.327599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.327599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.927599 (E_RNA) where: Base-Base interactions energy: -226.928 where: short stacking energy: -122.112 Base-Backbone interact. energy: 0.116 local terms energy: -173.115261 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -981.516883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.116883 (E_RNA) where: Base-Base interactions energy: -633.114 where: short stacking energy: -281.877 Base-Backbone interact. energy: -0.269 local terms energy: -297.733455 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -88.622 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -944.979255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.979255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.579255 (E_RNA) where: Base-Base interactions energy: -589.355 where: short stacking energy: -268.467 Base-Backbone interact. energy: -0.558 local terms energy: -304.665886 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -925.390383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.390383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.990383 (E_RNA) where: Base-Base interactions energy: -585.966 where: short stacking energy: -252.161 Base-Backbone interact. energy: -1.085 local terms energy: -287.939870 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -79.427 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -832.763677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.763677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.363677 (E_RNA) where: Base-Base interactions energy: -534.810 where: short stacking energy: -232.617 Base-Backbone interact. energy: 2.766 local terms energy: -250.319604 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -809.276103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.276103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.876103 (E_RNA) where: Base-Base interactions energy: -493.580 where: short stacking energy: -244.528 Base-Backbone interact. energy: -0.134 local terms energy: -265.162957 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -691.855096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.855096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.255096 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -188.528 Base-Backbone interact. energy: -0.368 local terms energy: -218.680776 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -639.890175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.890175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490175 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.620 local terms energy: -214.614741 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: -50.400 (S_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: -561.697765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.297765 (E_RNA) where: Base-Base interactions energy: -310.442 where: short stacking energy: -157.090 Base-Backbone interact. energy: -1.764 local terms energy: -199.092467 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -439.592411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.592411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192411 (E_RNA) where: Base-Base interactions energy: -206.527 where: short stacking energy: -119.516 Base-Backbone interact. energy: -0.263 local terms energy: -182.401877 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -437.168926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.168926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.768926 (E_RNA) where: Base-Base interactions energy: -209.372 where: short stacking energy: -117.990 Base-Backbone interact. energy: 0.126 local terms energy: -177.522696 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -969.878842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.878842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.478842 (E_RNA) where: Base-Base interactions energy: -612.385 where: short stacking energy: -280.063 Base-Backbone interact. energy: 1.610 local terms energy: -308.704219 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -87.358 Dist. restrs. and SS energy: -50.400 (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: 496 Temperature: 0.950000 Total energy: -954.283599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.283599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.883599 (E_RNA) where: Base-Base interactions energy: -599.729 where: short stacking energy: -281.063 Base-Backbone interact. energy: -1.084 local terms energy: -303.070757 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -87.596 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -907.901255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.901255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.501255 (E_RNA) where: Base-Base interactions energy: -584.062 where: short stacking energy: -260.462 Base-Backbone interact. energy: -0.909 local terms energy: -272.530589 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -844.909457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.909457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.509457 (E_RNA) where: Base-Base interactions energy: -535.913 where: short stacking energy: -234.744 Base-Backbone interact. energy: -0.995 local terms energy: -257.601834 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -817.512084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.512084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.112084 (E_RNA) where: Base-Base interactions energy: -511.850 where: short stacking energy: -234.661 Base-Backbone interact. energy: -1.645 local terms energy: -253.617028 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -699.322121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.322121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.922121 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -195.511 Base-Backbone interact. energy: 0.313 local terms energy: -240.608180 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: -50.400 (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: 496 Temperature: 1.200000 Total energy: -628.961581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.961581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361581 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -181.773 Base-Backbone interact. energy: 0.973 local terms energy: -200.518915 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -511.199002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.199002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.799002 (E_RNA) where: Base-Base interactions energy: -267.627 where: short stacking energy: -125.185 Base-Backbone interact. energy: -1.151 local terms energy: -192.021189 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -448.463609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.463609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.863609 (E_RNA) where: Base-Base interactions energy: -221.444 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.693 local terms energy: -177.726092 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -420.943763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.943763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.343763 (E_RNA) where: Base-Base interactions energy: -185.245 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.321 local terms energy: -186.777692 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -955.700125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.700125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.300125 (E_RNA) where: Base-Base interactions energy: -602.105 where: short stacking energy: -262.169 Base-Backbone interact. energy: -0.929 local terms energy: -302.265555 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -86.590 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -932.784473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.784473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.384473 (E_RNA) where: Base-Base interactions energy: -596.161 where: short stacking energy: -277.195 Base-Backbone interact. energy: -1.517 local terms energy: -284.706487 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -934.615656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.615656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.215656 (E_RNA) where: Base-Base interactions energy: -591.249 where: short stacking energy: -269.525 Base-Backbone interact. energy: -0.812 local terms energy: -292.155346 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -834.173886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.173886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.773886 (E_RNA) where: Base-Base interactions energy: -510.224 where: short stacking energy: -230.614 Base-Backbone interact. energy: -0.385 local terms energy: -273.164185 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -69.265 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -812.444057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.444057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.044057 (E_RNA) where: Base-Base interactions energy: -516.807 where: short stacking energy: -220.586 Base-Backbone interact. energy: 0.753 local terms energy: -245.989153 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -645.746645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.746645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346645 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -161.057 Base-Backbone interact. energy: -1.160 local terms energy: -229.906690 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -674.111770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.111770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.311770 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -179.536 Base-Backbone interact. energy: -0.084 local terms energy: -220.855454 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -535.871853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.871853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.071853 (E_RNA) where: Base-Base interactions energy: -292.053 where: short stacking energy: -151.529 Base-Backbone interact. energy: 0.228 local terms energy: -197.246765 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -441.087068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.087068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.487068 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -117.511 Base-Backbone interact. energy: 2.277 local terms energy: -172.782175 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -416.343595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.343595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.743595 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.458 local terms energy: -155.098804 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -965.806000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.806000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.406000 (E_RNA) where: Base-Base interactions energy: -607.187 where: short stacking energy: -279.043 Base-Backbone interact. energy: -0.875 local terms energy: -307.343347 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -86.816 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -949.294717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.294717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.494717 (E_RNA) where: Base-Base interactions energy: -605.932 where: short stacking energy: -272.776 Base-Backbone interact. energy: -1.505 local terms energy: -295.057775 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -79.220 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -934.809852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.809852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.409852 (E_RNA) where: Base-Base interactions energy: -590.729 where: short stacking energy: -271.684 Base-Backbone interact. energy: -0.173 local terms energy: -293.508413 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -808.343213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.343213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.943213 (E_RNA) where: Base-Base interactions energy: -499.793 where: short stacking energy: -239.341 Base-Backbone interact. energy: -0.294 local terms energy: -257.856530 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -803.066126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.066126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.666126 (E_RNA) where: Base-Base interactions energy: -534.609 where: short stacking energy: -243.811 Base-Backbone interact. energy: -0.031 local terms energy: -218.026471 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -68.661 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -661.865312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.865312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.065312 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -178.319 Base-Backbone interact. energy: -0.779 local terms energy: -227.634672 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: -46.800 (S_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: 498 Temperature: 1.200000 Total energy: -672.386543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.386543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.986543 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -187.408 Base-Backbone interact. energy: 0.735 local terms energy: -219.679748 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: -50.400 (S_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: -516.721583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.721583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.321583 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -130.398 Base-Backbone interact. energy: -0.809 local terms energy: -200.818837 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -451.006386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.006386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.606386 (E_RNA) where: Base-Base interactions energy: -207.017 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.809 local terms energy: -192.780502 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -404.586541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.586541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.186541 (E_RNA) where: Base-Base interactions energy: -194.838 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.788 local terms energy: -158.560008 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -949.500185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.500185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.700185 (E_RNA) where: Base-Base interactions energy: -605.222 where: short stacking energy: -297.778 Base-Backbone interact. energy: -0.765 local terms energy: -296.713355 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -85.314 Dist. restrs. and SS energy: -46.800 (S_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: 499 Temperature: 0.950000 Total energy: -963.705841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.705841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.305841 (E_RNA) where: Base-Base interactions energy: -617.033 where: short stacking energy: -284.403 Base-Backbone interact. energy: -0.345 local terms energy: -295.927918 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -931.282584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.282584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.682584 (E_RNA) where: Base-Base interactions energy: -567.960 where: short stacking energy: -260.924 Base-Backbone interact. energy: 0.082 local terms energy: -314.804935 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -90.392 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -872.659056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.059056 (E_RNA) where: Base-Base interactions energy: -530.929 where: short stacking energy: -245.872 Base-Backbone interact. energy: -0.229 local terms energy: -292.901423 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: -48.600 (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: 499 Temperature: 1.100000 Total energy: -790.365699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.365699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.965699 (E_RNA) where: Base-Base interactions energy: -475.173 where: short stacking energy: -217.333 Base-Backbone interact. energy: 1.256 local terms energy: -266.048846 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -688.663037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.663037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.263037 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -181.127 Base-Backbone interact. energy: -0.618 local terms energy: -232.489245 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: -50.400 (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: 499 Temperature: 1.200000 Total energy: -610.192153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.192153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592153 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -155.238 Base-Backbone interact. energy: -1.409 local terms energy: -200.321262 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -576.819898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.419898 (E_RNA) where: Base-Base interactions energy: -302.782 where: short stacking energy: -165.949 Base-Backbone interact. energy: -1.849 local terms energy: -221.789544 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -460.561674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.561674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.161674 (E_RNA) where: Base-Base interactions energy: -225.034 where: short stacking energy: -129.547 Base-Backbone interact. energy: -1.058 local terms energy: -184.069329 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -412.949000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.949000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.549000 (E_RNA) where: Base-Base interactions energy: -186.491 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.224 local terms energy: -175.834079 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -964.339539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.339539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.739539 (E_RNA) where: Base-Base interactions energy: -620.461 where: short stacking energy: -280.594 Base-Backbone interact. energy: -0.622 local terms energy: -294.656573 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: -48.600 (S_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: 500 Temperature: 0.950000 Total energy: -935.606776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.606776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.006776 (E_RNA) where: Base-Base interactions energy: -611.115 where: short stacking energy: -279.221 Base-Backbone interact. energy: -1.271 local terms energy: -274.620330 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -84.616 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -918.138315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.138315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.738315 (E_RNA) where: Base-Base interactions energy: -574.445 where: short stacking energy: -264.710 Base-Backbone interact. energy: 0.320 local terms energy: -293.613154 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -58.687 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -86.559 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -880.983724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.983724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.583724 (E_RNA) where: Base-Base interactions energy: -559.219 where: short stacking energy: -259.053 Base-Backbone interact. energy: -0.897 local terms energy: -270.467645 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -78.034 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -819.733331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.733331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.333331 (E_RNA) where: Base-Base interactions energy: -514.059 where: short stacking energy: -218.070 Base-Backbone interact. energy: -0.471 local terms energy: -254.803010 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -685.547332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.547332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.147332 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -182.058 Base-Backbone interact. energy: -0.196 local terms energy: -243.213479 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: -50.400 (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: 500 Temperature: 1.200000 Total energy: -622.626359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.626359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026359 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -164.706 Base-Backbone interact. energy: -1.390 local terms energy: -204.417375 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -533.869241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.869241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.469241 (E_RNA) where: Base-Base interactions energy: -289.556 where: short stacking energy: -152.734 Base-Backbone interact. energy: -1.150 local terms energy: -192.763536 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -461.101584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.101584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.701584 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -121.883 Base-Backbone interact. energy: -1.121 local terms energy: -191.910839 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -439.737004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.737004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.337004 (E_RNA) where: Base-Base interactions energy: -228.053 where: short stacking energy: -112.083 Base-Backbone interact. energy: -2.017 local terms energy: -159.267138 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -961.970331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.970331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.570331 (E_RNA) where: Base-Base interactions energy: -613.661 where: short stacking energy: -284.282 Base-Backbone interact. energy: -0.914 local terms energy: -296.995252 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -88.434 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -938.005822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.005822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.605822 (E_RNA) where: Base-Base interactions energy: -598.929 where: short stacking energy: -273.248 Base-Backbone interact. energy: -0.732 local terms energy: -287.945080 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -83.592 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -927.719079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.719079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.119079 (E_RNA) where: Base-Base interactions energy: -598.850 where: short stacking energy: -273.541 Base-Backbone interact. energy: 2.613 local terms energy: -282.881732 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -81.596 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -858.037940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.037940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.437940 (E_RNA) where: Base-Base interactions energy: -559.907 where: short stacking energy: -239.492 Base-Backbone interact. energy: 0.050 local terms energy: -249.581459 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: -48.600 (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: 501 Temperature: 1.100000 Total energy: -803.327851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.327851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.727851 (E_RNA) where: Base-Base interactions energy: -495.759 where: short stacking energy: -237.109 Base-Backbone interact. energy: -0.398 local terms energy: -258.571276 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -676.812850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.812850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.812850 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -191.956 Base-Backbone interact. energy: -0.227 local terms energy: -219.770601 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -654.818751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.818751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418751 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -189.035 Base-Backbone interact. energy: -0.333 local terms energy: -223.048583 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -547.260555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.260555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.860555 (E_RNA) where: Base-Base interactions energy: -316.297 where: short stacking energy: -147.317 Base-Backbone interact. energy: 5.107 local terms energy: -185.670195 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -466.799987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.799987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.399987 (E_RNA) where: Base-Base interactions energy: -226.256 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.907 local terms energy: -189.236476 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -435.529688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.529688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.929688 (E_RNA) where: Base-Base interactions energy: -194.197 where: short stacking energy: -105.565 Base-Backbone interact. energy: -0.293 local terms energy: -192.439991 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: -48.600 (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: 50943929 moves confirmed later: 57333192 all moves confirmed: 108277121 percent of confirmed moves: 13.534640 current total energy: -855.816065 recalc. total energy: -855.816065 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 40190210 moves confirmed later: 43018414 all moves confirmed: 83208624 percent of confirmed moves: 10.401078 current total energy: -876.825309 recalc. total energy: -876.825309 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 43214639 moves confirmed later: 47080769 all moves confirmed: 90295408 percent of confirmed moves: 11.286926 current total energy: -862.735848 recalc. total energy: -862.735848 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 63934648 moves confirmed later: 74182154 all moves confirmed: 138116802 percent of confirmed moves: 17.264600 current total energy: -760.541392 recalc. total energy: -760.541392 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 72398293 moves confirmed later: 85457516 all moves confirmed: 157855809 percent of confirmed moves: 19.731976 current total energy: -736.683626 recalc. total energy: -736.683626 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 70431839 moves confirmed later: 82580084 all moves confirmed: 153011923 percent of confirmed moves: 19.126490 current total energy: -574.441583 recalc. total energy: -574.441583 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 72503520 moves confirmed later: 85579711 all moves confirmed: 158083231 percent of confirmed moves: 19.760404 current total energy: -558.752865 recalc. total energy: -558.752865 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 63814459 moves confirmed later: 74400240 all moves confirmed: 138214699 percent of confirmed moves: 17.276837 current total energy: -479.502994 recalc. total energy: -479.502994 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 62312980 moves confirmed later: 72423043 all moves confirmed: 134736023 percent of confirmed moves: 16.842003 current total energy: -336.944314 recalc. total energy: -336.944314 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 84719145 moves confirmed later: 101965460 all moves confirmed: 186684605 percent of confirmed moves: 23.335576 current total energy: -314.013774 recalc. total energy: -314.013774 out arg RESULTS//1/vhl_xh1-fd142622_01 Time of doing 8000000 iterations: 11458.728 seconds